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
-
- 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 compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.