C644-0191 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-[(3-methylphenyl)amino]prop-2-enenitrile

C644-0191 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-[(3-methylphenyl)amino]prop-2-enenitrile
C644-0191 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-[(3-methylphenyl)amino]prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C644-0191
(2E)-2-(benzenesulfonyl)-3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-[(3-methylphenyl)amino]prop-2-enenitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C644-0191

Molecular Formula

C23H18ClFN2O2S2 (C23 H18 ClFN2 O2 S2)

Compound Name

(2E)-2-(benzenesulfonyl)-3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-[(3-methylphenyl)amino]prop-2-enenitrile

IUPAC name

(2E)-2-(benzenesulfonyl)-3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-3-[(3-methylphenyl)amino]prop-2-enenitrile

SMILES

Cc1cccc(N/C(/SCc(c(F)ccc2)c2Cl)=C(/C#N)\S(c2ccccc2)(=O)=O)c1

InChI

InChI=1S/C23H18ClFN2O2S2/c1-16-7-5-8-17(13-16)27-23(30-15-19-20(24)11-6-12-21(19)25)22(14-26)31(28,29)18-9-3-2-4-10-18/h2-13,27H,15H2,1H3

InChI Key

SBZXRHCTDUUHEU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14778760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.99

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.104

Distribution Coefficient, logD

6.104

Water Solubility, LogSw

-6.13

Polar Surface Area

56.487

Acid Dissociation Constant (pKa)

10.89

Base Dissociation Constant (pKb)

-0.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

C644-0191 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C644-0191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C644-0191?
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What is the minimum amount of C644-0191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C644-0191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C644-0191
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C644-0191 available by request