4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid 2-chloro-benzyl ester

CovInDB Inhibitor

CI001114

Name

4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid 2-chloro-benzyl ester

Molecular Formula

C₂₁H₂₂ClN₃O₅S

Molecular Weight

463.9 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C21H22ClN3O5S/c1-2-20(26)23-17-7-9-18(10-8-17)31(28,29)25-13-11-24(12-14-25)21(27)30-15-16-5-3-4-6-19(16)22/h2-10H,1,11-15H2,(H,23,26)

InChI Key

DILRPFMIKQIFPZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3Cl)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

463.9 g/mol

Computed by RDKit

logP

2.16

Computed by ALOGPS

logS

-4.4

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

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No similar natural compounds found for this inhibitor.