C644-0300 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-{[3-(methylsulfanyl)phenyl]amino}prop-2-enenitrile

C644-0300 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-{[3-(methylsulfanyl)phenyl]amino}prop-2-enenitrile
C644-0300 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-{[3-(methylsulfanyl)phenyl]amino}prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C644-0300
(2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-{[3-(methylsulfanyl)phenyl]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

C644-0300

Molecular Formula

C23H19ClN2O2S3 (C23 H19 ClN2 O2 S3)

Compound Name

(2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-{[3-(methylsulfanyl)phenyl]amino}prop-2-enenitrile

IUPAC name

(2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-{[3-(methylsulfanyl)phenyl]amino}prop-2-enenitrile

SMILES

CSc1cccc(N/C(/SCc2cccc(Cl)c2)=C(/C#N)\S(c2ccccc2)(=O)=O)c1

InChI

InChI=1S/C23H19ClN2O2S3/c1-29-20-10-6-9-19(14-20)26-23(30-16-17-7-5-8-18(24)13-17)22(15-25)31(27,28)21-11-3-2-4-12-21/h2-14,26H,16H2,1H3

InChI Key

VWMRUYKFHSNACL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14778804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.07

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.111

Distribution Coefficient, logD

6.111

Water Solubility, LogSw

-6.14

Polar Surface Area

56.487

Acid Dissociation Constant (pKa)

10.19

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

C644-0300 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C644-0300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C644-0300?
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What is the minimum amount of C644-0300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C644-0300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C644-0300
  • 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 C644-0300 available by request