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

CovInDB Inhibitor

CI001167

Name

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

Molecular Formula

C₂₂H₂₅N₃O₅S

Molecular Weight

443.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

o-tolylmethyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C22H25N3O5S/c1-3-21(26)23-19-8-10-20(11-9-19)31(28,29)25-14-12-24(13-15-25)22(27)30-16-18-7-5-4-6-17(18)2/h3-11H,1,12-16H2,2H3,(H,23,26)

InChI Key

FDPHLPHLATXLCE-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.5 g/mol

Computed by RDKit

logP

1.96

Computed by ALOGPS

logS

-4.3

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

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.