6291-02-7|4-Chloro-3-methylbenzene-1-sulfonyl chloride| Ambeed

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Quality Control of [ 6291-02-7 ] Purity: 95% SDS Specification

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Product Details of [ 6291-02-7 ]

CAS No. :	6291-02-7
Formula :	C₇H₆Cl₂O₂S
M.W :	225.09
SMILES Code :	CC1=C(Cl)C=CC(=C1)S(Cl)(=O)=O
MDL No. :	MFCD04117295
InChI Key :	WEPYREBDJIVOHD-UHFFFAOYSA-N
Pubchem ID :	221001

Safety of [ 6291-02-7 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P280-P305+P351+P338
Class:	8
UN#:	1759
Packing Group:	Ⅲ

Computational Chemistry of [ 6291-02-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	49.5
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	42.52 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.04
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.36
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.66
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.43
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.42
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.78

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.66
Solubility	0.0497 mg/ml ; 0.000221 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.93
Solubility	0.0264 mg/ml ; 0.000117 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.95
Solubility	0.0253 mg/ml ; 0.000112 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.29 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.84

Application In Synthesis of [ 6291-02-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 6291-02-7 ]

[ 6291-02-7 ] Synthesis Path-Downstream 1~22

1
[ 95-49-8 ]
[ 6291-02-7 ]

References: [1]Journal of the American Chemical Society,1940,vol. 62,p. 511,512.
[2]Journal of the American Chemical Society,1940,vol. 62,p. 511,512.

2
[ 6291-02-7 ]
[ 17178-00-6 ]

References: [1]Phosphorus and Sulfur and the Related Elements,1983,vol. 17,p. 297 - 306.

3
[ 6291-02-7 ]
[ 19482-16-7 ]

References: [1]Chemistry Letters,1990,p. 459 - 460.

4
[ 6291-02-7 ]
[ 60310-05-6 ]

References: [1]Helvetica Chimica Acta,1976,vol. 59,p. 379 - 387.

5
[ 46059-90-9 ]
[ 6291-02-7 ]

References: [1]Helvetica Chimica Acta,1976,vol. 59,p. 379 - 387.

6
[ 6291-02-7 ]
[ 17067-36-6 ]

References: [1]Synthetic Communications,1997,vol. 27,p. 85 - 88.
[2]Synthetic Communications,1997,vol. 27,p. 2749 - 2752.
[3]Synthetic Communications,1996,vol. 26,p. 135 - 138.

8
6-chloro-toluene-sulfonic acid-⁽³⁾ [ No CAS ]
[ 6291-02-7 ]

References: [1]Journal of the Chemical Society,1922,vol. 121,p. 787.

9
sodium salt of/the/ 6-chloro-toluene-sulfonic acid-⁽³⁾ [ No CAS ]
[ 6291-02-7 ]

References: [1]Journal of the Chemical Society,1922,vol. 121,p. 787.

10
[ 10026-13-8 ]
[ 6291-02-7 ]
[ 7782-50-5 ]
2-chloro-5-chloromethyl-benzenesulfonyl chloride [ No CAS ]

References: [1]Patent: DE234913, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 10,p. 117.

11
[ 6291-02-7 ]
4-chloro-3-methylphenyl chloromethyl sulfide [ No CAS ]

References: [1]Phosphorus and Sulfur and the Related Elements,1983,vol. 17,p. 297 - 306.

12
[ 6291-02-7 ]
1-Chloro-2-methyl-4-((1R,2R)-2-phenyl-cyclopropylsulfanyl)-benzene [ No CAS ]

References: [1]Phosphorus and Sulfur and the Related Elements,1983,vol. 17,p. 297 - 306.

13
[ 6291-02-7 ]
1-Chloro-2-methyl-4-((1R,2R)-2-phenyl-cyclopropanesulfonyl)-benzene [ No CAS ]

References: [1]Phosphorus and Sulfur and the Related Elements,1983,vol. 17,p. 297 - 306.

14
[ 6291-02-7 ]
[ 96-92-4 ]

References: [1]Helvetica Chimica Acta,1976,vol. 59,p. 379 - 387.

15
[ 6291-02-7 ]
5-Aminotoluol-3-sulfonsaeure [ No CAS ]

References: [1]Helvetica Chimica Acta,1976,vol. 59,p. 379 - 387.

16
[ 98-33-9 ]
[ 6291-02-7 ]

References: [1]Helvetica Chimica Acta,1976,vol. 59,p. 379 - 387.

17
[ 30273-23-5 ]
[ 6291-02-7 ]

Yield	Reaction Conditions	Operation in experiment
		Example 67: 4-Chloro-3-methylsulfonylchloride; [00464] Iron powder (150 g, 2.68 mol) and AcOH (600 mL) were charged into a 2 L round bottom flask equipped with a mechanical stirrer and thermometer. The mixture as warmed to 80 C. 4-Chloro-3-methylnitrobenzene (150 g, 0.87 mol) in AcOH (200 mL) was added slowly to the flask over 4 h, keeping the reaction temperature below 90 C. Upon consumption of the reactants, the mixture was filtered through a pad of Celite and the filter cake was washed with methanol (200 mL). The filtrate was concentrated and the residue was poured into 1.5 L of ice water (1 :1) and the resulting precipitate was filtered. The crude product was dissolved in 300 mL 6N HCI in water/dioxane (1 :1) and stirred at 100 C for 3 h. It was then cooled to room temperature and the precipitate was filtered and dried to provide 130 g of 4-chloro-3-methyl- phenylamine hydrochloride as a colorless powder. [00465] 4-Chloro-3-methylaniline hydrochloride (75 g, 0.54 mol) was dissolved in 200 mL concentrated hydrochloride acid (200 mL) and acetic acid (60 mL). The mixture was cooled to -5 C and NaNO2 (40.9 g, 0.59 mmol) was added. The mixture was stirred between -10 C to -5 C for 1 h. While the EPO <DP n="142"/>diazotization was in progress, glacial AcOH (600 mL) was placed in a 4000-mL beaker and stirred magnetically. Sulfur dioxide was introduced by a bubbler tube with a fritted end immersed below the surface of the AcOH until saturation was evident. Cuprous chloride (15 g) was added to the solution. The introduction of sulfur dioxide was continued until the yellow-green suspension becomes blue- green. The mixture was then placed in an ice bath and cooled to 10 C. The diazotization reaction mixture was subsequently added in portions over a 30 min period to the sulfur dioxide solution, ensuring the temperature of the solution did not exceed 30 C. After all the diazonium salt mixture was added, the mixture was poured into ice water (2 L). The resulting precipitate was filtered and re- dissolved in hexane (500 mL). The mixture was filtered through a pad of silica gel (100 g) and the filter pad was washed with hexane (300 mL). The combined filtrate was concentrated to yield 50 g of 4-chloro-3~methylbenzenesulfonyl chloride as slightly yellow solid.

References: [1]Patent: WO2006/76644,2006,A2 .Location in patent: Page/Page column 139-140.

18
[ 90902-83-3 ]
[ 6291-02-7 ]
[ 899424-36-3 ]

Yield	Reaction Conditions	Operation in experiment
		Example 69: N-(2-Bromo-5-chloro-pyridin-3-yl)-4-chloro-N-methoxymethyl-3- methyl-benzenesulfonamide; [00468] To a stirred solution of 2-bromo-5-chloro-pyridin-3-ylamine (4.12 g, 20 mmol) in anhydrous pyridine (100 mL) was added 3~methyl-4- chlorobenzenesulfonyl chloride (6.35 g, 26 mmol) and the progress of the reaction was followed by LCMS. The reaction mixture was stirred overnight (18 h), then concentrated to remove as much of the pyridine as possible. The residue was dissolved in THF and was stirred 18h with aqueous sodium hydroxide (20 mL) in THF to cleave the bis-sulfonamide. The reaction mixture was subsequently neutralized with aqueous HCI and extracted with EtOAc; the EPO <DP n="144"/>organic phase was washed with water (2 x 100 mL), brine, and then dried (MgSO4), filtered, and concentrated under reduced pressure. The residue was purified by chromatography on silica gel using EtOAc-hexane to provide N-(2- bromo-5-chloro-pyridin-3-yl)-4-chloro-3-methyl-benzenesulfonamide as a white crystalline solid. MS m/z 397.1 (M + H).[00469] Methoxymethyl chloride (1.2 g, 14.3 mmol) was added dropwise to a mixture of N-(2-bromo-5-chloro-pyridin-3-yl)-4-chloro-3-methyl- benzenesulfonamide (5.0 g, 12.7 mmol) and potassium carbonate (3.2 g, 23.2 mmol) in THF (30 mL) at room temperature. After 5 h, the potassium salts were removed by vacuum filtration and the filtrate was concentrated under reduced pressure. The residual light yellow solid was chromatographed on silica gel using ethyl acetate-hexane to provide the N-(2-bromo-5-chloro-pyridin-3-yl)-4- chloro-N-methoxymethyl-3-methyl-benzenesulfonamide as white crystals. MS m/z 441.2 (M + H).

References: [1]Patent: WO2006/76644,2006,A2 .Location in patent: Page/Page column 141-142.

19
[ 582-22-9 ]
[ 6291-02-7 ]
[ 126130-77-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In water;	(a) Preparation of 3-[N-(4-chloro-3-methylbenzenesulfonyl)]amino-2-phenylpropane To a mixture of 35 g of 3-amino-2-phenylpropane, 11.0 g of 95% sodium hydroxide and 500 ml of water, 59 g of <strong>[6291-02-7]4-chloro-3-methylbenezenesulfonyl chloride</strong> was added under ice cooling, and the resultant mixture was stirred for 1 hour. The precipitated crystals were collected by suction, washed with water and dried to obtain 79.2 g of the titled compound. mp: 73 to 74 C. 1 H--NMR spectrum (CDCl3 --TMS)delta: 2.4-(3H, s), 4.03-(2H, s), 5.2-(1H, s), 5.36-(1H, s), 7.2 to 7.7-(8H, m).
	With sodium hydroxide; In water;	a) Preparation of 3-[N-(4-chloro-3-methylbenzenesulfonyl)]-amino-2-phenylpropane To a mixture of 35 g of 3-amino-2-phenylpropane, 11.0 g of 95% sodium hydroxide and 500 ml of water, 59 g of <strong>[6291-02-7]4-chloro-3-methylbenezenesulfonyl chloride</strong> was added under ice cooling, and the resultant mixture was stirred for 1 hour. The precipitated crystals were collected by suction, washed with water and dried to obtain 79.2 g of the titled compound. mp: 73 to 74C 1H-NMR spectrum (CDCl 3-TMS)delta: 2.4 (3H, s), 4.03 (2H, s), 5.2 (1H, s), 5.36 (1H, s), 7.2 to 7.7 (8H, m)

References: [1]Patent: US4971620,1990,A .
[2]Patent: EP326170,1991,B1 .

20
[ 6291-02-7 ]
C₁₁H₁₁ClN₂O₂S [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 2984 - 2987.

21
[ 6291-02-7 ]
[ 1296731-75-3 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 2984 - 2987.

22
[ 6291-02-7 ]
[ 5930-94-9 ]
C₁₁H₉ClN₂O₄S [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 2984 - 2987.

Historical Records

Technical Information

• Alkyl Halide Occurrence • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 6291-02-7

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CAS No.: 6291-02-7

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[ 6291-02-7 ] Synthesis Path-Downstream 1~22

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