8018-0731 Screening compound: 4-(1H-1,2,3,4-tetraazol-1-yl)-N~1~-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-benzenesulfonamide

8018-0731 Screening compound: 4-(1H-1,2,3,4-tetraazol-1-yl)-N~1~-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-benzenesulfonamide
8018-0731 Screening compound: 4-(1H-1,2,3,4-tetraazol-1-yl)-N~1~-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0731
4-(1H-1,2,3,4-tetraazol-1-yl)-N~1~-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-benzenesulfonamide

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

8018-0731

Molecular Formula

C16H17N5O2S2 (C16 H17 N5 O2 S2)

Compound Name

4-(1H-1,2,3,4-tetraazol-1-yl)-N~1~-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1-benzenesulfonamide

IUPAC name

N-[(4567-tetrahydro-1-benzothiophen-3-yl)methyl]-4-(1H-1234-tetrazol-1-yl)benzene-1-sulfonamide

SMILES

O=S(c(cc1)ccc1-n1nnnc1)(NCc1csc2c1CCCC2)=O

InChI

InChI=1S/C16H17N5O2S2/c22-25(23,14-7-5-13(6-8-14)21-11-17-19-20-21)18-9-12-10-24-16-4-2-1-3-15(12)16/h5-8,10-11,18H,1-4,9H2

InChI Key

XKFKTXYKYXSWOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07022335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.222

Distribution Coefficient, logD

3.221

Water Solubility, LogSw

-3.60

Polar Surface Area

82.701

Acid Dissociation Constant (pKa)

10.46

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.25

8018-0731 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8018-0731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0731?
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What is the minimum amount of 8018-0731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0731
  • 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 8018-0731 available by request