3931-0080 Screening compound: 4-(azepane-1-sulfonyl)-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide

3931-0080 Screening compound: 4-(azepane-1-sulfonyl)-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide
3931-0080 Screening compound: 4-(azepane-1-sulfonyl)-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3931-0080
4-(azepane-1-sulfonyl)-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}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

3931-0080

Molecular Formula

C23H27N5O5S3 (C23 H27 N5 O5 S3)

Compound Name

4-(azepane-1-sulfonyl)-N-{4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide

IUPAC name

4-(azepane-1-sulfonyl)-N-{4-[(5-ethyl-134-thiadiazol-2-yl)sulfamoyl]phenyl}benzamide

SMILES

CCc1nnc(NS(c(cc2)ccc2NC(c(cc2)ccc2S(N2CCCCCC2)(=O)=O)=O)(=O)=O)s1

InChI

InChI=1S/C23H27N5O5S3/c1-2-21-25-26-23(34-21)27-35(30,31)19-13-9-18(10-14-19)24-22(29)17-7-11-20(12-8-17)36(32,33)28-15-5-3-4-6-16-28/h7-14H,2-6,15-16H2,1H3,(H,24,29)(H,26,27)

InChI Key

HNVMWWQLFVZCBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02333716

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.7

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.709

Distribution Coefficient, logD

1.523

Water Solubility, LogSw

-3.88

Polar Surface Area

120.061

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

3931-0080 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

PI3K-Targeted Library (17255 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3931-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3931-0080?
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What is the minimum amount of 3931-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3931-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3931-0080
  • 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 3931-0080 available by request