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

CovInDB Inhibitor

CI001108

Name

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

Molecular Formula

C₂₁H₂₃N₃O₅S

Molecular Weight

429.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

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

InChI Key

GKYUMQAHUKCTFF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

429.5 g/mol

Computed by RDKit

logP

1.76

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.