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

CovInDB Inhibitor

CI001168

Name

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

Molecular Formula

C₂₅H₂₅N₃O₅S

Molecular Weight

479.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

1-naphthylmethyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C25H25N3O5S/c1-2-24(29)26-21-10-12-22(13-11-21)34(31,32)28-16-14-27(15-17-28)25(30)33-18-20-8-5-7-19-6-3-4-9-23(19)20/h2-13H,1,14-18H2,(H,26,29)

InChI Key

WMJKIMAXEPLJFO-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc4ccccc34)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

479.5 g/mol

Computed by RDKit

logP

2.95

Computed by ALOGPS

logS

-5.11

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

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.