C644-0336 Screening compound: (2E)-2-(benzenesulfonyl)-3-[(2,5-dimethylphenyl)amino]-3-{[(2-fluorophenyl)methyl]sulfanyl}prop-2-enenitrile

C644-0336 Screening compound: (2E)-2-(benzenesulfonyl)-3-[(2,5-dimethylphenyl)amino]-3-{[(2-fluorophenyl)methyl]sulfanyl}prop-2-enenitrile
C644-0336 Screening compound: (2E)-2-(benzenesulfonyl)-3-[(2,5-dimethylphenyl)amino]-3-{[(2-fluorophenyl)methyl]sulfanyl}prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C644-0336
(2E)-2-(benzenesulfonyl)-3-[(2,5-dimethylphenyl)amino]-3-{[(2-fluorophenyl)methyl]sulfanyl}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

C644-0336

Molecular Formula

C24H21FN2O2S2 (C24 H21 FN2 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1cc(N/C(/SCc(cccc2)c2F)=C(/C#N)\S(c2ccccc2)(=O)=O)c(C)cc1

InChI

InChI=1S/C24H21FN2O2S2/c1-17-12-13-18(2)22(14-17)27-24(30-16-19-8-6-7-11-21(19)25)23(15-26)31(28,29)20-9-4-3-5-10-20/h3-14,27H,16H2,1-2H3

InChI Key

JOBWFJQDBKKLLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05718357

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.57

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

5.582

Distribution Coefficient, logD

5.582

Water Solubility, LogSw

-5.44

Polar Surface Area

55.789

Acid Dissociation Constant (pKa)

10.48

Base Dissociation Constant (pKb)

-7.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C644-0336 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 C644-0336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C644-0336?
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What is the minimum amount of C644-0336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C644-0336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C644-0336
  • 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 C644-0336 available by request