K781-7693 Screening compound: 5-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-bromo-2-fluorophenyl)-2-fluorobenzamide

K781-7693 Screening compound: 5-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-bromo-2-fluorophenyl)-2-fluorobenzamide
K781-7693 Screening compound: 5-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-bromo-2-fluorophenyl)-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-7693
5-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-bromo-2-fluorophenyl)-2-fluorobenzamide

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

K781-7693

Molecular Formula

C25H22BrF2N3O5S (C25 H22 BrF2 N3 O5 S)

Compound Name

5-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-bromo-2-fluorophenyl)-2-fluorobenzamide

IUPAC name

5-({4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-bromo-2-fluorophenyl)-2-fluorobenzamide

SMILES

O=C(c(cc(cc1)S(N2CCN(Cc(cc3)cc4c3OCO4)CC2)(=O)=O)c1F)Nc(ccc(Br)c1)c1F

InChI

InChI=1S/C25H22BrF2N3O5S/c26-17-2-5-22(21(28)12-17)29-25(32)19-13-18(3-4-20(19)27)37(33,34)31-9-7-30(8-10-31)14-16-1-6-23-24(11-16)36-15-35-23/h1-6,11-13H,7-10,14-15H2,(H,29,32)

InChI Key

BVSVYKUJKZMJFD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

594.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.603

Distribution Coefficient, logD

3.119

Water Solubility, LogSw

-4.37

Polar Surface Area

74.999

Acid Dissociation Constant (pKa)

5.93

Base Dissociation Constant (pKb)

6.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

K781-7693 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 K781-7693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-7693?
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What is the minimum amount of K781-7693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-7693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-7693
  • 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 K781-7693 available by request