Tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001186

Name

Tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₁₉H₂₄F₃N₃O₅S

Molecular Weight

463.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

tert-butyl4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C19H24F3N3O5S/c1-18(2,3)30-17(27)24-10-12-25(13-11-24)31(28,29)15-6-4-14(5-7-15)23-16(26)8-9-19(20,21)22/h4-9H,10-13H2,1-3H3,(H,23,26)/b9-8+

InChI Key

BVDRJBVWBLMQLN-CMDGGOBGSA-N

Canonical SMILES

CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/C(F)(F)F)cc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

463.5 g/mol

Computed by RDKit

logP

2.86

Computed by ALOGPS

logS

-4.02

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

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.