N-[4-[4-(3-Phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

CovInDB Inhibitor

CI001173

Name

N-[4-[4-(3-Phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

Molecular Formula

C₂₂H₂₅N₃O₄S

Molecular Weight

427.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

InChI

InChI=1S/C22H25N3O4S/c1-2-21(26)23-19-9-11-20(12-10-19)30(28,29)25-16-14-24(15-17-25)22(27)13-8-18-6-4-3-5-7-18/h2-7,9-12H,1,8,13-17H2,(H,23,26)

InChI Key

QLXWMPCZCUDTNR-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

427.5 g/mol

Computed by RDKit

logP

1.91

Computed by ALOGPS

logS

-4.18

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

86.79 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.