N-[4-[4-[(1S,2S)-2-Phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

CovInDB Inhibitor

CI001174

Name

N-[4-[4-[(1S,2S)-2-Phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

Molecular Formula

C₂₃H₂₅N₃O₄S

Molecular Weight

439.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide

InChI

InChI=1S/C23H25N3O4S/c1-2-22(27)24-18-8-10-19(11-9-18)31(29,30)26-14-12-25(13-15-26)23(28)21-16-20(21)17-6-4-3-5-7-17/h2-11,20-21H,1,12-16H2,(H,24,27)/t20-,21+/m1/s1

InChI Key

VKBTYOLWPAQPQN-RTWAWAEBSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

439.5 g/mol

Computed by RDKit

logP

2

Computed by ALOGPS

logS

-4.15

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

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.