C644-0346 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-[(2,5-dimethylphenyl)amino]prop-2-enenitrile

C644-0346 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-[(2,5-dimethylphenyl)amino]prop-2-enenitrile
C644-0346 Screening compound: (2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-[(2,5-dimethylphenyl)amino]prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C644-0346
(2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-[(2,5-dimethylphenyl)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

C644-0346

Molecular Formula

C24H21ClN2O2S2 (C24 H21 ClN2 O2 S2)

Compound Name

(2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-[(2,5-dimethylphenyl)amino]prop-2-enenitrile

IUPAC name

(2E)-2-(benzenesulfonyl)-3-{[(3-chlorophenyl)methyl]sulfanyl}-3-[(25-dimethylphenyl)amino]prop-2-enenitrile

SMILES

Cc1cc(N/C(/SCc2cccc(Cl)c2)=C(/C#N)\S(c2ccccc2)(=O)=O)c(C)cc1

InChI

InChI=1S/C24H21ClN2O2S2/c1-17-11-12-18(2)22(13-17)27-24(30-16-19-7-6-8-20(25)14-19)23(15-26)31(28,29)21-9-4-3-5-10-21/h3-14,27H,16H2,1-2H3

InChI Key

UCQUXDKIXHPLFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05718358

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.03

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

5.951

Distribution Coefficient, logD

5.950

Water Solubility, LogSw

-6.06

Polar Surface Area

55.789

Acid Dissociation Constant (pKa)

10.32

Base Dissociation Constant (pKb)

-6.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C644-0346 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 C644-0346 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C644-0346 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C644-0346
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C644-0346
  • 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 C644-0346 available by request