K653-0023 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-1-(2-methyl-5-nitrobenzenesulfonyl)-1H-1,3-benzodiazole

K653-0023 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-1-(2-methyl-5-nitrobenzenesulfonyl)-1H-1,3-benzodiazole
K653-0023 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-1-(2-methyl-5-nitrobenzenesulfonyl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound K653-0023
2-{[(2-fluorophenyl)methyl]sulfanyl}-1-(2-methyl-5-nitrobenzenesulfonyl)-1H-1,3-benzodiazole

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

K653-0023

Molecular Formula

C21H16FN3O4S2 (C21 H16 FN3 O4 S2)

Compound Name

2-{[(2-fluorophenyl)methyl]sulfanyl}-1-(2-methyl-5-nitrobenzenesulfonyl)-1H-1,3-benzodiazole

IUPAC name

2-{[(2-fluorophenyl)methyl]sulfanyl}-1-(2-methyl-5-nitrobenzenesulfonyl)-1H-13-benzodiazole

SMILES

Cc(ccc([N+]([O-])=O)c1)c1S(n1c(SCc(cccc2)c2F)nc2c1cccc2)(=O)=O

InChI

InChI=1S/C21H16FN3O4S2/c1-14-10-11-16(25(26)27)12-20(14)31(28,29)24-19-9-5-4-8-18(19)23-21(24)30-13-15-6-2-3-7-17(15)22/h2-12H,13H2,1H3

InChI Key

XGGVIIICGKLMBN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02652584

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.834

Distribution Coefficient, logD

5.834

Water Solubility, LogSw

-5.56

Polar Surface Area

70.245

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

1.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

K653-0023 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with K653-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K653-0023?
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What is the minimum amount of K653-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K653-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K653-0023
  • 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 K653-0023 available by request