8016-6822 Screening compound: 4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

8016-6822 Screening compound: 4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
8016-6822 Screening compound: 4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6822
4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

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

8016-6822

Molecular Formula

C20H21Cl2N3O3S2 (C20 H21 Cl2 N3 O3 S2)

Compound Name

4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide

IUPAC name

4-[bis(2-chloroethyl)sulfamoyl]-N-(3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)benzamide

SMILES

N#Cc1c(NC(c(cc2)ccc2S(N(CCCl)CCCl)(=O)=O)=O)sc2c1CCCC2

InChI

InChI=1S/C20H21Cl2N3O3S2/c21-9-11-25(12-10-22)30(27,28)15-7-5-14(6-8-15)19(26)24-20-17(13-23)16-3-1-2-4-18(16)29-20/h5-8H,1-4,9-12H2,(H,24,26)

InChI Key

LKCBQKLSKRTVFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858304

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.137

Distribution Coefficient, logD

1.026

Water Solubility, LogSw

-4.43

Polar Surface Area

71.705

Acid Dissociation Constant (pKa)

4.29

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8016-6822 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 8016-6822 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6822?
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What is the minimum amount of 8016-6822 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6822
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6822
  • 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 8016-6822 available by request