N-[4-(Pyrrolidine-1-sulfonyl)phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI000798
- Name
- N-[4-(Pyrrolidine-1-sulfonyl)phenyl]prop-2-enamide
- Molecular Formula
- C13H16N2O3S
- Molecular Weight
- 280.34 g/mol
- Structure
-
- IUPAC Name
- N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
- InChI Key
- YWRDIVXHYHFOLT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
280.34 g/mol
Computed by RDKit
- logP
-
1.15
Computed by ALOGPS
- logS
-
-2.58
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
66.48 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.