N-[4-[4-(Adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

CovInDB Inhibitor

CI001070

Name

N-[4-[4-(Adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

Molecular Formula

C₂₄H₃₁N₃O₄S

Molecular Weight

457.6 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

InChI

InChI=1S/C24H31N3O4S/c1-2-22(28)25-20-3-5-21(6-4-20)32(30,31)27-9-7-26(8-10-27)23(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h2-6,17-19H,1,7-16H2,(H,25,28)

InChI Key

NWFPBQYIKXKLNF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

457.6 g/mol

Computed by RDKit

logP

2.79

Computed by ALOGPS

logS

-4.21

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

86.79 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.