8016-6829 Screening compound: 4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(6-cyano-1,3-benzodioxol-5-yl)benzamide

8016-6829 Screening compound: 4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(6-cyano-1,3-benzodioxol-5-yl)benzamide
8016-6829 Screening compound: 4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(6-cyano-1,3-benzodioxol-5-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6829
4-{[bis(2-chloroethyl)amino]sulfonyl}-N~1~-(6-cyano-1,3-benzodioxol-5-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

8016-6829

Molecular Formula

C19H17Cl2N3O5S (C19 H17 Cl2 N3 O5 S)

Compound Name

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

IUPAC name

4-[bis(2-chloroethyl)sulfamoyl]-N-(6-cyano-2H-13-benzodioxol-5-yl)benzamide

SMILES

N#Cc(cc1OCOc1c1)c1NC(c(cc1)ccc1S(N(CCCl)CCCl)(=O)=O)=O

InChI

InChI=1S/C19H17Cl2N3O5S/c20-5-7-24(8-6-21)30(26,27)15-3-1-13(2-4-15)19(25)23-16-10-18-17(28-12-29-18)9-14(16)11-22/h1-4,9-10H,5-8,12H2,(H,23,25)

InChI Key

JDVWILUBEFDTOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.33

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.086

Distribution Coefficient, logD

2.279

Water Solubility, LogSw

-3.57

Polar Surface Area

88.407

Acid Dissociation Constant (pKa)

6.67

Base Dissociation Constant (pKb)

-4.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.32

8016-6829 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8016-6829 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6829?
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What is the minimum amount of 8016-6829 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6829
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6829
  • 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 8016-6829 available by request