C644-0305 Screening compound: (2E)-2-(benzenesulfonyl)-3-[(2-ethyl-6-methylphenyl)amino]-3-{[(4-methylphenyl)methyl]sulfanyl}prop-2-enenitrile

C644-0305 Screening compound: (2E)-2-(benzenesulfonyl)-3-[(2-ethyl-6-methylphenyl)amino]-3-{[(4-methylphenyl)methyl]sulfanyl}prop-2-enenitrile
C644-0305 Screening compound: (2E)-2-(benzenesulfonyl)-3-[(2-ethyl-6-methylphenyl)amino]-3-{[(4-methylphenyl)methyl]sulfanyl}prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C644-0305
(2E)-2-(benzenesulfonyl)-3-[(2-ethyl-6-methylphenyl)amino]-3-{[(4-methylphenyl)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

C644-0305

Molecular Formula

C26H26N2O2S2 (C26 H26 N2 O2 S2)

Compound Name

(2E)-2-(benzenesulfonyl)-3-[(2-ethyl-6-methylphenyl)amino]-3-{[(4-methylphenyl)methyl]sulfanyl}prop-2-enenitrile

IUPAC name

(2E)-2-(benzenesulfonyl)-3-[(2-ethyl-6-methylphenyl)amino]-3-{[(4-methylphenyl)methyl]sulfanyl}prop-2-enenitrile

SMILES

CCc(cccc1C)c1N/C(/SCc1ccc(C)cc1)=C(/C#N)\S(c1ccccc1)(=O)=O

InChI

InChI=1S/C26H26N2O2S2/c1-4-22-10-8-9-20(3)25(22)28-26(31-18-21-15-13-19(2)14-16-21)24(17-27)32(29,30)23-11-6-5-7-12-23/h5-16,28H,4,18H2,1-3H3

InChI Key

YNDIHFAMSHGIQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14778808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.887

Distribution Coefficient, logD

5.887

Water Solubility, LogSw

-5.63

Polar Surface Area

55.091

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

-8.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

C644-0305 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 C644-0305 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C644-0305?
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What is the minimum amount of C644-0305 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C644-0305
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C644-0305
  • 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 C644-0305 available by request