C071-0535 Screening compound: N-(2-bromo-4,6-difluorophenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

C071-0535 Screening compound: N-(2-bromo-4,6-difluorophenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
C071-0535 Screening compound: N-(2-bromo-4,6-difluorophenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0535
N-(2-bromo-4,6-difluorophenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

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

C071-0535

Molecular Formula

C23H19BrF5N3O5S (C23 H19 BrF5 N3 O5 S)

Compound Name

N-(2-bromo-4,6-difluorophenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

IUPAC name

N-(2-bromo-46-difluorophenyl)-4-{[4-(34-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide

SMILES

COc(ccc(-c1cc(C(F)(F)F)nc(S(CCCC(Nc(c(F)cc(F)c2)c2Br)=O)(=O)=O)n1)c1)c1OC

InChI

InChI=1S/C23H19BrF5N3O5S/c1-36-17-6-5-12(8-18(17)37-2)16-11-19(23(27,28)29)31-22(30-16)38(34,35)7-3-4-20(33)32-21-14(24)9-13(25)10-15(21)26/h5-6,8-11H,3-4,7H2,1-2H3,(H,32,33)

InChI Key

HQNOOMIZFLNZNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14716550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

624.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.005

Distribution Coefficient, logD

3.494

Water Solubility, LogSw

-4.29

Polar Surface Area

83.867

Acid Dissociation Constant (pKa)

7.05

Base Dissociation Constant (pKb)

-2.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

C071-0535 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C071-0535 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0535?
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What is the minimum amount of C071-0535 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0535
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0535
  • 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 C071-0535 available by request