K653-0440 Screening compound: 2-{[(3-bromophenyl)methyl]sulfanyl}-1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazole

K653-0440 Screening compound: 2-{[(3-bromophenyl)methyl]sulfanyl}-1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazole
K653-0440 Screening compound: 2-{[(3-bromophenyl)methyl]sulfanyl}-1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound K653-0440
2-{[(3-bromophenyl)methyl]sulfanyl}-1-(4-methylbenzenesulfonyl)-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

K653-0440

Molecular Formula

C21H17BrN2O2S2 (C21 H17 BrN2 O2 S2)

Compound Name

2-{[(3-bromophenyl)methyl]sulfanyl}-1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazole

IUPAC name

2-{[(3-bromophenyl)methyl]sulfanyl}-1-(4-methylbenzenesulfonyl)-1H-13-benzodiazole

SMILES

Cc(cc1)ccc1S(n1c(SCc2cccc(Br)c2)nc2c1cccc2)(=O)=O

InChI

InChI=1S/C21H17BrN2O2S2/c1-15-9-11-18(12-10-15)28(25,26)24-20-8-3-2-7-19(20)23-21(24)27-14-16-5-4-6-17(22)13-16/h2-13H,14H2,1H3

InChI Key

UQRGAOKMIPIKOS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02652679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.320

Distribution Coefficient, logD

6.320

Water Solubility, LogSw

-5.65

Polar Surface Area

36.864

Acid Dissociation Constant (pKa)

24.24

Base Dissociation Constant (pKb)

0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with K653-0440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K653-0440?
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What is the minimum amount of K653-0440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K653-0440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K653-0440
  • 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 K653-0440 available by request