C071-0305 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(2-bromophenyl)propanamide

C071-0305 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(2-bromophenyl)propanamide
C071-0305 Screening compound: 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(2-bromophenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0305
3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(2-bromophenyl)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

C071-0305

Molecular Formula

C21H15BrF3N3O5S (C21 H15 BrF3 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CCS(c1nc(-c(cc2)cc3c2OCO3)cc(C(F)(F)F)n1)(=O)=O)Nc(cccc1)c1Br

InChI

InChI=1S/C21H15BrF3N3O5S/c22-13-3-1-2-4-14(13)26-19(29)7-8-34(30,31)20-27-15(10-18(28-20)21(23,24)25)12-5-6-16-17(9-12)33-11-32-16/h1-6,9-10H,7-8,11H2,(H,26,29)

InChI Key

OKMUFSYFJUYCAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164117

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.33

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.163

Distribution Coefficient, logD

4.163

Water Solubility, LogSw

-4.47

Polar Surface Area

86.419

Acid Dissociation Constant (pKa)

11.74

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C071-0305 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C071-0305 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0305?
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What is the minimum amount of C071-0305 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0305
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0305
  • 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 C071-0305 available by request