Home Cart Sign in  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1101120-80-2 Chemical Structure| 1101120-80-2

Structure of 1101120-80-2

Chemical Structure| 1101120-80-2

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Alternative Products

Product Details of [ 1101120-80-2 ]

CAS No. :1101120-80-2
Formula : C7H3ClFNO2S
M.W : 219.62
SMILES Code : O=S(C1=CC(C#N)=CC=C1F)(Cl)=O
MDL No. :MFCD18394026
InChI Key :XLPGJVFDGAPUIH-UHFFFAOYSA-N
Pubchem ID :55280060

Safety of [ 1101120-80-2 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
Class:8
UN#:3261
Packing Group:

Computational Chemistry of [ 1101120-80-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 44.2
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

66.31 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.4
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.76
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.13
Log Po/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.

1.31
Log Po/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

1.74
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.87

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.59
Solubility 0.57 mg/ml ; 0.00259 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.

-2.77
Solubility 0.373 mg/ml ; 0.0017 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

-3.31
Solubility 0.107 mg/ml ; 0.000489 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.

-6.39 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)

2.24

Application In Synthesis of [ 1101120-80-2 ]

* 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 [ 1101120-80-2 ]

[ 1101120-80-2 ] Synthesis Path-Downstream   1~35

  • 2
  • [ 1009-35-4 ]
  • [ 1101120-80-2 ]
  • 3
  • [ 859855-53-1 ]
  • [ 1101120-80-2 ]
YieldReaction ConditionsOperation in experiment
71% A solution of NaNO2 (380 mg, 5.51 mmol) in water (2 mL) was added to a suspension of <strong>[859855-53-1]3-amino-4-fluorobenzonitrile</strong> (500 mg, 3.67 mmol) in concentrated HCl (5 mL) at 0 °C over 5 mins., and the solution stirred for a further 30 mins. Meanwhile, AcOH (5 mL) was saturated with SO2, then CuCl2.2H2O (188 mg, 1.10 mmol) was added and SO2 bubbled through for a further 5 mins. The AcOH mixture was cooled to 5 C, then the diazonium solution added over 5 mins. The resulting mixture was stirred for a further 1h at 0 C then 1h at room temperature. The solution was diluted with water and extracted twice with CH2Cl2. The combined organic extracts were washed twice with water, dried (Na2SO4) and the solvent removed in vacuo. Chromatography (hexanes: EtOAc 19:1 to 9:1) gave the title compound as a yellow oil (569 mg, 71percent). 1H NMR delta (400 MHz, CDCl3) 8.31 (dd, J 6.2, 2.1 Hz, 1H), 8.04 (ddd, J 8.7, 4.3, 2.1 Hz, 1H), 7.51 (t, J 8.7 Hz, 1H). LCMS (APCI-) 200 (M-Cl+O, 100percent).
3-Amino-4-fluorobenzonitrile (2) (2 g, 0.015 mol) in acidic medium (28 mL HCl 6 N) reacted with sodium nitrite (1.4 g in2 mL of water). The resulting solution of diazonium salt was mixed with a solution of sulphur dioxide in acetic acid in the presence of CuCl2 (0.8 g in 2 mL of water) to generate 3-chlorosulfonyl-4-fluorobenzonitrile (3) according to the Meerwein variation of Sandmeyer reaction. Compound 3 was pouredinto a solution of ammonium hydroxide and gently heated,resulting in the synthesis of intermediate 4-fluoro-3-sulfamoylbenzonitrile (4) (Yield: 40e65percent).
  • 4
  • [ 1101120-80-2 ]
  • [ 1448452-07-0 ]
  • 5
  • [ 1101120-80-2 ]
  • [ 1448452-08-1 ]
  • 6
  • [ 1101120-80-2 ]
  • [ 1448452-09-2 ]
  • 7
  • [ 1101120-80-2 ]
  • [ 1448452-10-5 ]
  • 8
  • [ 1101120-80-2 ]
  • [ 1448452-11-6 ]
  • 9
  • [ 1101120-80-2 ]
  • [ 1448452-12-7 ]
  • 10
  • [ 1101120-80-2 ]
  • [ 1448452-13-8 ]
  • 11
  • [ 1101120-80-2 ]
  • [ 1448452-14-9 ]
  • 12
  • [ 1101120-80-2 ]
  • [ 1448452-15-0 ]
  • 13
  • [ 1101120-80-2 ]
  • [ 1448452-16-1 ]
  • 14
  • [ 1101120-80-2 ]
  • [ 1448452-17-2 ]
  • 15
  • [ 1101120-80-2 ]
  • [ 1448452-18-3 ]
  • 16
  • [ 1101120-80-2 ]
  • [ 1448452-19-4 ]
  • 17
  • [ 1101120-80-2 ]
  • [ 1448452-20-7 ]
  • 18
  • [ 1101120-80-2 ]
  • [ 1448452-21-8 ]
  • 19
  • [ 1101120-80-2 ]
  • [ 1448452-22-9 ]
  • 20
  • [ 1101120-80-2 ]
  • [ 1448452-23-0 ]
  • 21
  • [ 1101120-80-2 ]
  • [ 1448452-24-1 ]
  • 22
  • [ 1101120-80-2 ]
  • [ 1448452-25-2 ]
  • 23
  • [ 1101120-80-2 ]
  • [ 1448452-26-3 ]
  • 24
  • [ 1101120-80-2 ]
  • [ 1448452-27-4 ]
  • 25
  • [ 1101120-80-2 ]
  • [ 1448452-28-5 ]
  • 26
  • [ 1101120-80-2 ]
  • [ 1448452-29-6 ]
  • 27
  • [ 1101120-80-2 ]
  • [ 1448452-30-9 ]
  • 28
  • [ 1101120-80-2 ]
  • 4-(3-methylphenylamino)-3-sulfamoylbenzonitrile [ No CAS ]
  • 29
  • [ 1101120-80-2 ]
  • [ 1448452-32-1 ]
  • 30
  • [ 1101120-80-2 ]
  • [ 1448452-33-2 ]
  • 31
  • [ 1101120-80-2 ]
  • [ 1448452-34-3 ]
  • 32
  • [ 1101120-80-2 ]
  • [ 1448452-35-4 ]
  • 33
  • [ 1101120-80-2 ]
  • [ 1448452-36-5 ]
  • 34
  • [ 1101120-80-2 ]
  • [ 1204572-73-5 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; 3-Amino-4-fluorobenzonitrile (2) (2 g, 0.015 mol) in acidic medium (28 mL HCl 6 N) reacted with sodium nitrite (1.4 g in2 mL of water). The resulting solution of diazonium salt was mixed with a solution of sulphur dioxide in acetic acid in the presence of CuCl2 (0.8 g in 2 mL of water) to generate <strong>[1101120-80-2]3-chlorosulfonyl-4-fluorobenzonitrile</strong> (3) according to the Meerwein variation of Sandmeyer reaction. Compound 3 was pouredinto a solution of ammonium hydroxide and gently heated,resulting in the synthesis of intermediate 4-fluoro-3-sulfamoylbenzonitrile (4) (Yield: 40e65percent).
With ammonia; In tetrahydrofuran; methanol; for 0.5h;Cooling with ice; A solution of ammonia (7 M in MeOH, 4.5 mL, 31.5 mmol) is cooled in iced water and solution of <strong>[1101120-80-2]5-cyano-2-fluorobenzenesulfonyl chloride</strong> (SM 8.1, 0.99 g, 4.51 mmol) in THF (20 mL) is added drop wise. The reaction mixture is stirred for 30 minutes, after which time LC-MS analysis shows the reaction to be complete. The reaction mixture is concentrated under vacuum, water (40 ml) added and then extracted with DCM (100 ml then 2 x 50 mL). The organic phases are passed through a phase separator, combined and concentrated to dryness under vacuum to give 5-cyano-2-fluoro-benzenesulfonamide (i-7.1) as a white solid that is used without further purification.
  • 35
  • [ 1101120-80-2 ]
  • N-isopropyl-N'-[2-(3-methylphenylamino)-5-cyanobenzenesulfonyl]urea [ No CAS ]
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1101120-80-2 ]

Fluorinated Building Blocks

Chemical Structure| 870704-14-6

A191948 [870704-14-6]

2-Fluoro-5-methylbenzene-1-sulfonyl chloride

Similarity: 0.93

Chemical Structure| 2905-21-7

A266144 [2905-21-7]

2-Fluorobenzene-1-sulfonyl chloride

Similarity: 0.85

Chemical Structure| 13918-92-8

A684027 [13918-92-8]

2,4-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 26120-86-5

A642197 [26120-86-5]

2,5-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 220227-21-4

A962961 [220227-21-4]

2,4,5-Trifluorobenzene-1-sulfonyl chloride

Similarity: 0.80

Aryls

Chemical Structure| 870704-14-6

A191948 [870704-14-6]

2-Fluoro-5-methylbenzene-1-sulfonyl chloride

Similarity: 0.93

Chemical Structure| 2905-21-7

A266144 [2905-21-7]

2-Fluorobenzene-1-sulfonyl chloride

Similarity: 0.85

Chemical Structure| 13918-92-8

A684027 [13918-92-8]

2,4-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 26120-86-5

A642197 [26120-86-5]

2,5-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 49584-26-1

A831044 [49584-26-1]

4-Cyanobenzenesulfonyl chloride

Similarity: 0.81

Sulfonyl Chlorides

Chemical Structure| 870704-14-6

A191948 [870704-14-6]

2-Fluoro-5-methylbenzene-1-sulfonyl chloride

Similarity: 0.93

Chemical Structure| 2905-21-7

A266144 [2905-21-7]

2-Fluorobenzene-1-sulfonyl chloride

Similarity: 0.85

Chemical Structure| 26120-86-5

A642197 [26120-86-5]

2,5-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 49584-26-1

A831044 [49584-26-1]

4-Cyanobenzenesulfonyl chloride

Similarity: 0.81

Chemical Structure| 875166-92-0

A289248 [875166-92-0]

3-Fluoro-2-methylbenzenesulfonylchloride

Similarity: 0.79

Chlorides

Chemical Structure| 870704-14-6

A191948 [870704-14-6]

2-Fluoro-5-methylbenzene-1-sulfonyl chloride

Similarity: 0.93

Chemical Structure| 2905-21-7

A266144 [2905-21-7]

2-Fluorobenzene-1-sulfonyl chloride

Similarity: 0.85

Chemical Structure| 13918-92-8

A684027 [13918-92-8]

2,4-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 26120-86-5

A642197 [26120-86-5]

2,5-Difluorobenzene-1-sulfonyl chloride

Similarity: 0.84

Chemical Structure| 49584-26-1

A831044 [49584-26-1]

4-Cyanobenzenesulfonyl chloride

Similarity: 0.81

Nitriles

Chemical Structure| 49584-26-1

A831044 [49584-26-1]

4-Cyanobenzenesulfonyl chloride

Similarity: 0.81

Chemical Structure| 942199-59-9

A851419 [942199-59-9]

4-Cyano-3-(trifluoromethyl)benzene-1-sulfonyl chloride

Similarity: 0.73

Chemical Structure| 942199-56-6

A395864 [942199-56-6]

2-Chloro-5-cyanobenzene-1-sulfonyl chloride

Similarity: 0.70

Chemical Structure| 213130-43-9

A211883 [213130-43-9]

3-Chloro-4-cyanobenzene-1-sulfonyl chloride

Similarity: 0.68

Chemical Structure| 1261573-04-9

A111197 [1261573-04-9]

2-Cyano-5-methoxybenzene-1-sulfonyl chloride

Similarity: 0.63