N-(4-Methylsulfonylphenyl)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI000800
- Name
- N-(4-Methylsulfonylphenyl)prop-2-enamide
- Molecular Formula
- C10H11NO3S
- Molecular Weight
- 225.27 g/mol
- Structure
-
- IUPAC Name
- N-(4-methylsulfonylphenyl)prop-2-enamide
- InChI
- InChI=1S/C10H11NO3S/c1-3-10(12)11-8-4-6-9(7-5-8)15(2,13)14/h3-7H,1H2,2H3,(H,11,12)
- InChI Key
- GCOCQIBISUCPRC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(C)(=O)=O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
225.27 g/mol
Computed by RDKit
- logP
-
0.7
Computed by ALOGPS
- logS
-
-2.42
Computed by ALOGPS
- Heavy Atom Count
-
15
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
63.24 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.