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

CovInDB Inhibitor

CI001169

Name

Naphthalen-2-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

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

InChI

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

InChI Key

ZZMBUQMIXHHHHO-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc4ccccc4c3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

479.5 g/mol

Computed by RDKit

logP

2.99

Computed by ALOGPS

logS

-5.03

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.