F938-0071 Screening compound: N-[2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

F938-0071 Screening compound: N-[2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
F938-0071 Screening compound: N-[2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F938-0071
N-[2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

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

F938-0071

Molecular Formula

C23H16ClFN4O3S (C23 H16 ClFN4 O3 S)

Compound Name

N-[2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}sulfanyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-[2-({3-chloro-1-[(4-fluorophenyl)methyl]-1H-124-triazol-5-yl}sulfanyl)phenyl]-2H-13-benzodioxole-5-carboxamide

SMILES

O=C(c(cc1)cc2c1OCO2)Nc(cccc1)c1Sc1nc(Cl)nn1Cc(cc1)ccc1F

InChI

InChI=1S/C23H16ClFN4O3S/c24-22-27-23(29(28-22)12-14-5-8-16(25)9-6-14)33-20-4-2-1-3-17(20)26-21(30)15-7-10-18-19(11-15)32-13-31-18/h1-11H,12-13H2,(H,26,30)

InChI Key

SOKOFNKMEWMRKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14972761

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.92

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.006

Distribution Coefficient, logD

5.006

Water Solubility, LogSw

-5.32

Polar Surface Area

63.578

Acid Dissociation Constant (pKa)

13.62

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

F938-0071 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F938-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F938-0071?
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What is the minimum amount of F938-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F938-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F938-0071
  • 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 F938-0071 available by request