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

CovInDB Inhibitor

CI001096

Name

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

Molecular Formula

C₁₉H₂₅N₃O₅S

Molecular Weight

407.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

cyclopentyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23)

InChI Key

PXHUPSZLKUMVDF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

407.5 g/mol

Computed by RDKit

logP

1.55

Computed by ALOGPS

logS

-3.26

Computed by ALOGPS

Heavy Atom Count

28

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

5

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.