C071-0350 Screening compound: (E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

C071-0350 Screening compound: (E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate
C071-0350 Screening compound: (E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0350
(E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

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

C071-0350

Molecular Formula

C24H18F3N3O8S (C24 H18 F3 N3 O8 S)

Compound Name

(E)-[1-(2H-1,3-benzodioxol-5-yl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

IUPAC name

(E)-[1-(2H-13-benzodioxol-5-yl)ethylidene]amino 3-{[4-(2H-13-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

SMILES

C/C(/c(cc1)cc2c1OCO2)=N\OC(CCS(c1nc(-c(cc2)cc3c2OCO3)cc(C(F)(F)F)n1)(=O)=O)=O

InChI

InChI=1S/C24H18F3N3O8S/c1-13(14-2-4-17-19(8-14)36-11-34-17)30-38-22(31)6-7-39(32,33)23-28-16(10-21(29-23)24(25,26)27)15-3-5-18-20(9-15)37-12-35-18/h2-5,8-10H,6-7,11-12H2,1H3

InChI Key

YMXIFHOOHHOPNM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.48

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.250

Distribution Coefficient, logD

4.250

Water Solubility, LogSw

-4.41

Polar Surface Area

112.069

Acid Dissociation Constant (pKa)

21.46

Base Dissociation Constant (pKb)

-2.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C071-0350 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C071-0350 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0350?
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What is the minimum amount of C071-0350 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0350
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0350
  • 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 C071-0350 available by request