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

CovInDB Inhibitor

CI001120

Name

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

Molecular Formula

C₂₂H₂₂F₃N₃O₅S

Molecular Weight

497.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[2-(trifluoromethyl)phenyl]methyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29)

InChI Key

NSUSTSLQHFZJBZ-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

497.5 g/mol

Computed by RDKit

logP

2.65

Computed by ALOGPS

logS

-4.54

Computed by ALOGPS

Heavy Atom Count

34

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.