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[ CAS No. 312756-74-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 312756-74-4
Chemical Structure| 312756-74-4
Structure of 312756-74-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 312756-74-4 ]

CAS No. :312756-74-4 MDL No. :MFCD00348720
Formula : C20H16Br2N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :SWKAVEUTKGKHSR-UHFFFAOYSA-N
M.W : 524.23 Pubchem ID :1039737
Synonyms :

Calculated chemistry of [ 312756-74-4 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 116.44
TPSA : 83.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 4.6
Log Po/w (WLOGP) : 5.68
Log Po/w (MLOGP) : 4.06
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 4.21

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.0
Solubility : 0.000522 mg/ml ; 0.000000996 mol/l
Class : Poorly soluble
Log S (Ali) : -6.08
Solubility : 0.000435 mg/ml ; 0.000000829 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.31
Solubility : 0.000000256 mg/ml ; 0.0000000005 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.82

Safety of [ 312756-74-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 312756-74-4 ]

* 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.

  • Upstream synthesis route of [ 312756-74-4 ]

[ 312756-74-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 312758-94-4 ]
  • [ 106-40-1 ]
  • [ 312756-74-4 ]
YieldReaction ConditionsOperation in experiment
32%
Stage #1: With oxalyl dichloride In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 0.25 h; Reflux
Stage #2: With triethylamine In tetrahydrofuran
3-Benzylsulfamoyl-4-bromo-N-(4-bromo-phenyl)-benzamide ("RS-1"): 3- benzylsulfamoyl-4-bromo-benzoic acid (455 mg, 1.23 mmol) was dissolved in 5 mL of THF and 0.1 mL of DMF was added. To the reaction mixture oxalyl chloride (0.21 mL, 2.46 mmol) was added at room temperature. Reaction mixture was refluxed for 15 min, cooled and volatiles were removed under vacuum. Residue was re-dissolved in 5 mL of THF and 4- bromoaniline (254 mg, 1.48 mmol) in 1 mL of THF was added drop-wise followed by drop- wise addition of triethylamine (0.17 mL, 1.23 mmol). Reaction was stirred at room temperature for 2 h and 10 mL of ethyl acetate and 10 mL of water were added. Aqueous phase were further extracted with two portions of 15 mL of ethyl acetate. Organic phases were combined, washed with brine and dried with sodium sulfate. Solvents were evaporated and residue purified by preparative HPLC giving 257 mg (32percent) of 3-benzylsulfamoyl-4- bromo-N-(4-bromo-phenyl)-benzamide as a white solid. 1H-NMR (400 MHz, DMSO-d6): δ 10.60 (s, 1H), 8.55 (t, J = 6.1 Hz, 1H), 8.45 (d, J = 2.1 Hz, 1H), 8.01 (dd, J = 2.1 Hz, J = 6.3 Hz, 1H), 7.95 (d, J = 8.2 Hz, 1H), 7.75 (d, J = 7 Hz, 2H), 7.57 (d, J = 8.8 Hz, 2H), 7.22 (m, 5H), 4.15 (d, J= 6.2 Hz, 2H). 13C-NMR (100 MHz, DMSO-d6): δ 164.0, 140.7, 138.6, 137.8, 135.8, 134.5, 132.7, 132.0, 130.4, 128.5, 128.0, 127.6, 123.3, 122.9, 116.3, 46.5.
Reference: [1] Patent: WO2015/138377, 2015, A1, . Location in patent: Paragraph 00114
  • 2
  • [ 586-76-5 ]
  • [ 312756-74-4 ]
Reference: [1] Patent: WO2015/138377, 2015, A1,
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