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[ CAS No. 155731-14-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 155731-14-9
Chemical Structure| 155731-14-9
Chemical Structure| 155731-14-9
Structure of 155731-14-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 155731-14-9 ]

CAS No. :155731-14-9 MDL No. :MFCD05086586
Formula : C8H12ClNO2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :VPZSRWXWBIVADA-UHFFFAOYSA-N
M.W : 253.77 Pubchem ID :10106323
Synonyms :

Calculated chemistry of [ 155731-14-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.68
TPSA : 82.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.135 mg/ml ; 0.000531 mol/l
Class : Soluble
Log S (Ali) : -4.25
Solubility : 0.0144 mg/ml ; 0.0000566 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0852 mg/ml ; 0.000336 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.07

Safety of [ 155731-14-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 155731-14-9 ]

* 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 [ 155731-14-9 ]
  • Downstream synthetic route of [ 155731-14-9 ]

[ 155731-14-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2766-74-7 ]
  • [ 75-64-9 ]
  • [ 155731-14-9 ]
YieldReaction ConditionsOperation in experiment
98% at 0 - 23℃; A. Synthesis of (tert-butyl)[(5-chloro(2-thienyl))sulfonyl]amine (0316) A solution of 5.5 g (27.5 mmol) of 5-chlorothiophenesulfonyl chloride in dry THF at 0°C was treated with a solution of 5.7 mL (75.5 mmol) oft-butylamine. After warming to 23°C, the reaction mixture was diluted with 125 mL of diethyl ether, filtered, and washed with 1 N HCl, brine, and dried (MgSO4). Concentration in vacuo affords 6.4 g (98percent) of the named compound as an oil.
Reference: [1] Patent: EP2314593, 2016, B1, . Location in patent: Paragraph 0316
[2] Pharmazie, 1994, vol. 49, # 2-3, p. 115 - 117
[3] Patent: US2002/77486, 2002, A1,
[4] Patent: US6906063, 2005, B2,
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