F431-0591 Screening compound: N-{6-[(2-chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-4-fluorobenzamide

F431-0591 Screening compound: N-{6-[(2-chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-4-fluorobenzamide
F431-0591 Screening compound: N-{6-[(2-chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F431-0591
N-{6-[(2-chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-4-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

F431-0591

Molecular Formula

C22H17ClFN3O2S (C22 H17 ClFN3 O2 S)

Compound Name

N-{6-[(2-chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-4-fluorobenzamide

IUPAC name

N-{6-[(2-chlorophenyl)sulfanyl]-13-dimethyl-2-oxo-23-dihydro-1H-13-benzodiazol-5-yl}-4-fluorobenzamide

SMILES

CN(c(c(N1C)c2)cc(NC(c(cc3)ccc3F)=O)c2Sc(cccc2)c2Cl)C1=O

InChI

InChI=1S/C22H17ClFN3O2S/c1-26-17-11-16(25-21(28)13-7-9-14(24)10-8-13)20(12-18(17)27(2)22(26)29)30-19-6-4-3-5-15(19)23/h3-12H,1-2H3,(H,25,28)

InChI Key

YLKRHYFICDDYJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27128381

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.220

Distribution Coefficient, logD

5.217

Water Solubility, LogSw

-5.79

Polar Surface Area

40.045

Acid Dissociation Constant (pKa)

9.52

Base Dissociation Constant (pKb)

-2.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

F431-0591 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with F431-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F431-0591?
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What is the minimum amount of F431-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F431-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F431-0591
  • 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 F431-0591 available by request