N-[4-[4-(3,4,4a,5,6,7,8,8a-Octahydro-2H-quinoline-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

CovInDB Inhibitor

CI001172

Name

N-[4-[4-(3,4,4a,5,6,7,8,8a-Octahydro-2H-quinoline-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

Molecular Formula

C₂₃H₃₂N₄O₄S

Molecular Weight

460.6 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

InChI

InChI=1S/C23H32N4O4S/c1-2-22(28)24-19-9-11-20(12-10-19)32(30,31)26-16-14-25(15-17-26)23(29)27-13-5-7-18-6-3-4-8-21(18)27/h2,9-12,18,21H,1,3-8,13-17H2,(H,24,28)

InChI Key

YJPRKLMOVDRCAS-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC4CCCCC43)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

460.6 g/mol

Computed by RDKit

logP

2.15

Computed by ALOGPS

logS

-3.63

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

90.03 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.