C071-0302 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(methylsulfanyl)phenyl]propanamide

C071-0302 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(methylsulfanyl)phenyl]propanamide
C071-0302 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(methylsulfanyl)phenyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0302
3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(methylsulfanyl)phenyl]propanamide

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

C071-0302

Molecular Formula

C22H18F3N3O5S2 (C22 H18 F3 N3 O5 S2)

Compound Name

3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(methylsulfanyl)phenyl]propanamide

IUPAC name

3-{[4-(2H-13-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(methylsulfanyl)phenyl]propanamide

SMILES

CSc(cccc1)c1NC(CCS(c1nc(-c(cc2)cc3c2OCO3)cc(C(F)(F)F)n1)(=O)=O)=O

InChI

InChI=1S/C22H18F3N3O5S2/c1-34-18-5-3-2-4-14(18)26-20(29)8-9-35(30,31)21-27-15(11-19(28-21)22(23,24)25)13-6-7-16-17(10-13)33-12-32-16/h2-7,10-11H,8-9,12H2,1H3,(H,26,29)

InChI Key

ZTHQOPIVAJVVPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.956

Distribution Coefficient, logD

3.956

Water Solubility, LogSw

-4.12

Polar Surface Area

86.419

Acid Dissociation Constant (pKa)

12.44

Base Dissociation Constant (pKb)

-1.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C071-0302 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

KRAS-Targeted Library (16000 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C071-0302 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0302?
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What is the minimum amount of C071-0302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0302
  • 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 C071-0302 available by request