4-(4-Acryloylamino-benzenesulfonylamino)-piperidine-1-carboxylic acid benzyl ester

CovInDB Inhibitor

CI001112

Name

4-(4-Acryloylamino-benzenesulfonylamino)-piperidine-1-carboxylic acid benzyl ester

Molecular Formula

C₂₂H₂₅N₃O₅S

Molecular Weight

443.5 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

benzyl4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate

InChI

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

InChI Key

UTOANJDVDDTCAE-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.5 g/mol

Computed by RDKit

logP

1.79

Computed by ALOGPS

logS

-4.39

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

  Download

No similar natural compounds found for this inhibitor.