Benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001109

Name

Benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₂₁H₂₃N₃O₅S

Molecular Weight

429.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzyl4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C21H23N3O5S/c1-2-20(25)22-18-9-6-10-19(15-18)30(27,28)24-13-11-23(12-14-24)21(26)29-16-17-7-4-3-5-8-17/h2-10,15H,1,11-14,16H2,(H,22,25)

InChI Key

IHBGOWJVCCERSM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

429.5 g/mol

Computed by RDKit

logP

1.75

Computed by ALOGPS

logS

-3.99

Computed by ALOGPS

Heavy Atom Count

30

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.