(4-Fluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001165

Name

(4-Fluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₂₁H₂₂FN₃O₅S

Molecular Weight

447.5 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

(4-fluorophenyl)methyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C21H22FN3O5S/c1-2-20(26)23-18-7-9-19(10-8-18)31(28,29)25-13-11-24(12-14-25)21(27)30-15-16-3-5-17(22)6-4-16/h2-10H,1,11-15H2,(H,23,26)

InChI Key

FHKFISJKLJDQGA-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc(F)cc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

447.5 g/mol

Computed by RDKit

logP

1.88

Computed by ALOGPS

logS

-4.17

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

96.02 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.