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

CovInDB Inhibitor

CI001118

Name

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

Molecular Formula

C₂₃H₂₇N₃O₅S

Molecular Weight

457.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

HBSBXYQAOQSDOH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

457.5 g/mol

Computed by RDKit

logP

2.03

Computed by ALOGPS

logS

-4.73

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

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No similar natural compounds found for this inhibitor.