Tert-butyl 4-[4-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

CovInDB Inhibitor

CI001187

Name

Tert-butyl 4-[4-[[(Z)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

Molecular Formula

C₂₀H₂₆F₃N₃O₅S

Molecular Weight

477.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

tert-butyl4-[4-[[(Z)-4,4,4-trifluoro-3-methyl-but-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate

InChI

InChI=1S/C20H26F3N3O5S/c1-14(20(21,22)23)13-17(27)24-15-5-7-16(8-6-15)32(29,30)26-11-9-25(10-12-26)18(28)31-19(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,24,27)/b14-13-

InChI Key

XGCMRFLCXFLEAF-YPKPFQOOSA-N

Canonical SMILES

C/C(=C/C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1)C(F)(F)F

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

477.5 g/mol

Computed by RDKit

logP

3.07

Computed by ALOGPS

logS

-4.37

Computed by ALOGPS

Heavy Atom Count

32

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.