N-[4-[4-(3-Phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI001099
Name
N-[4-[4-(3-Phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
Molecular Formula
C22H27N3O3S
Molecular Weight
413.5 g/mol
Structure
2D structure
IUPAC Name
N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
InChI
InChI=1S/C22H27N3O3S/c1-2-22(26)23-20-10-12-21(13-11-20)29(27,28)25-17-15-24(16-18-25)14-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13H,1,6,9,14-18H2,(H,23,26)
InChI Key
OIUUTPUOELKWEI-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

413.5 g/mol

Computed by RDKit

logP

2.63

Computed by ALOGPS

logS

-4.55

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

69.72 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.