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

CovInDB Inhibitor

CI001171

Name

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

Molecular Formula

C₂₃H₃₂N₄O₄S

Molecular Weight

460.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

UHLAXZLHHGCTPG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCC4CCCCC4C3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

460.6 g/mol

Computed by RDKit

logP

2.1

Computed by ALOGPS

logS

-3.7

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.