Benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate

CovInDB Inhibitor

CI001119

Name

Benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate

Molecular Formula

C₂₃H₂₇N₃O₅S

Molecular Weight

457.5 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)26-14-12-18(13-15-26)16-24-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,28)(H,25,27)

InChI Key

YRNGWIRXJKRYIH-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

457.5 g/mol

Computed by RDKit

logP

2.54

Computed by ALOGPS

logS

-4.8

Computed by ALOGPS

Heavy Atom Count

32

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

8

Computed by RDKit

Topological Polar Surface Area

104.81 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.