N-[4-[4-(Cyclopropanecarbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001102
- Name
- N-[4-[4-(Cyclopropanecarbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
- Molecular Formula
- C17H21N3O4S
- Molecular Weight
- 363.4 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
- InChI
- InChI=1S/C17H21N3O4S/c1-2-16(21)18-14-5-7-15(8-6-14)25(23,24)20-11-9-19(10-12-20)17(22)13-3-4-13/h2,5-8,13H,1,3-4,9-12H2,(H,18,21)
- InChI Key
- PSZSXLJBEDTGAZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
363.4 g/mol
Computed by RDKit
- logP
-
0.64
Computed by ALOGPS
- logS
-
-2.46
Computed by ALOGPS
- Heavy Atom Count
-
25
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
-
5
Computed by RDKit
- Topological Polar Surface Area
-
86.79 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.