K653-0184 Screening compound: 1-(4-methoxybenzenesulfonyl)-2-{[(3-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole

K653-0184 Screening compound: 1-(4-methoxybenzenesulfonyl)-2-{[(3-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
K653-0184 Screening compound: 1-(4-methoxybenzenesulfonyl)-2-{[(3-nitrophenyl)methyl]sulfanyl}-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound K653-0184
1-(4-methoxybenzenesulfonyl)-2-{[(3-nitrophenyl)methyl]sulfanyl}-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

K653-0184

Molecular Formula

C21H17N3O5S2 (C21 H17 N3 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1S(n1c(SCc2cc([N+]([O-])=O)ccc2)nc2c1cccc2)(=O)=O

InChI

InChI=1S/C21H17N3O5S2/c1-29-17-9-11-18(12-10-17)31(27,28)23-20-8-3-2-7-19(20)22-21(23)30-14-15-5-4-6-16(13-15)24(25)26/h2-13H,14H2,1H3

InChI Key

YWIPOMBYJLHFBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02652613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.52

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.030

Distribution Coefficient, logD

5.030

Water Solubility, LogSw

-4.85

Polar Surface Area

77.789

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

K653-0184 in Drug Discovery

Included in Screening Libraries

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

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with K653-0184 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K653-0184?
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What is the minimum amount of K653-0184 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K653-0184
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K653-0184
  • 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 K653-0184 available by request