3931-0081 Screening compound: 4-(azepane-1-sulfonyl)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide

3931-0081 Screening compound: 4-(azepane-1-sulfonyl)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide
3931-0081 Screening compound: 4-(azepane-1-sulfonyl)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3931-0081
4-(azepane-1-sulfonyl)-N-{4-[(4,6-dimethylpyrimidin-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

3931-0081

Molecular Formula

C25H29N5O5S2 (C25 H29 N5 O5 S2)

Compound Name

4-(azepane-1-sulfonyl)-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide

IUPAC name

4-(azepane-1-sulfonyl)-N-{4-[(46-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide

SMILES

Cc1nc(NS(c(cc2)ccc2NC(c(cc2)ccc2S(N2CCCCCC2)(=O)=O)=O)(=O)=O)nc(C)c1

InChI

InChI=1S/C25H29N5O5S2/c1-18-17-19(2)27-25(26-18)29-36(32,33)22-13-9-21(10-14-22)28-24(31)20-7-11-23(12-8-20)37(34,35)30-15-5-3-4-6-16-30/h7-14,17H,3-6,15-16H2,1-2H3,(H,28,31)(H,26,27,29)

InChI Key

WJVNRHMDRRVCFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02357000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.67

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.132

Distribution Coefficient, logD

2.649

Water Solubility, LogSw

-3.49

Polar Surface Area

115.339

Acid Dissociation Constant (pKa)

7.09

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

3931-0081 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3931-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3931-0081?
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What is the minimum amount of 3931-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3931-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3931-0081
  • 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 3931-0081 available by request