K893-0785 Screening compound: 5-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline

K893-0785 Screening compound: 5-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
K893-0785 Screening compound: 5-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound K893-0785
5-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline

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

K893-0785

Molecular Formula

C23H22N6O4S2 (C23 H22 N6 O4 S2)

Compound Name

5-[4-(2,1,3-benzothiadiazole-4-sulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline

IUPAC name

5-[4-(213-benzothiadiazole-4-sulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline

SMILES

[O-][N+](c(ccc(N(CC1)CCN1S(c1cccc2nsnc12)(=O)=O)c1)c1NCc1ccccc1)=O

InChI

InChI=1S/C23H22N6O4S2/c30-29(31)21-10-9-18(15-20(21)24-16-17-5-2-1-3-6-17)27-11-13-28(14-12-27)35(32,33)22-8-4-7-19-23(22)26-34-25-19/h1-10,15,24H,11-14,16H2

InChI Key

ISOJJZFQZWMQDL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05033296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.071

Distribution Coefficient, logD

4.071

Water Solubility, LogSw

-4.32

Polar Surface Area

98.780

Acid Dissociation Constant (pKa)

15.62

Base Dissociation Constant (pKb)

-0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

K893-0785 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K893-0785 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K893-0785?
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What is the minimum amount of K893-0785 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K893-0785
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K893-0785
  • 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 K893-0785 available by request