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

CovInDB Inhibitor

CI001095

Name

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

Molecular Formula

C₂₁H₂₁F₂N₃O₅S

Molecular Weight

465.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

CDKQBMPFADMQPE-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(F)c3F)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

465.5 g/mol

Computed by RDKit

logP

1.93

Computed by ALOGPS

logS

-4.21

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.