[1-(4-Acryloylamino-benzenesulfonyl)-piperidin-4-yl]-carbamic acid benzyl ester

CovInDB Inhibitor

CI001113

Name

[1-(4-Acryloylamino-benzenesulfonyl)-piperidin-4-yl]-carbamic acid benzyl ester

Molecular Formula

C₂₂H₂₅N₃O₅S

Molecular Weight

443.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzylN-[1-[4-(prop-2-enoylamino)phenyl]sulfonyl-4-piperidyl]carbamate

InChI

InChI=1S/C22H25N3O5S/c1-2-21(26)23-18-8-10-20(11-9-18)31(28,29)25-14-12-19(13-15-25)24-22(27)30-16-17-6-4-3-5-7-17/h2-11,19H,1,12-16H2,(H,23,26)(H,24,27)

InChI Key

COYVFVIKFYVYSP-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.5 g/mol

Computed by RDKit

logP

2.11

Computed by ALOGPS

logS

-4.49

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

104.81 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.