(3,5-Difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001166

Name

(3,5-Difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₂₁H₂₁F₂N₃O₅S

Molecular Weight

465.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(3,5-difluorophenyl)methyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C21H21F2N3O5S/c1-2-20(27)24-18-3-5-19(6-4-18)32(29,30)26-9-7-25(8-10-26)21(28)31-14-15-11-16(22)13-17(23)12-15/h2-6,11-13H,1,7-10,14H2,(H,24,27)

InChI Key

IDVFAXVNLAAPBC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cc(F)cc(F)c3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

465.5 g/mol

Computed by RDKit

logP

1.92

Computed by ALOGPS

logS

-4.2

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

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.