Methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001170
- Name
- Methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C15H19N3O5S
- Molecular Weight
- 353.4 g/mol
- Structure
-
- IUPAC Name
- methyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C15H19N3O5S/c1-3-14(19)16-12-4-6-13(7-5-12)24(21,22)18-10-8-17(9-11-18)15(20)23-2/h3-7H,1,8-11H2,2H3,(H,16,19)
- InChI Key
- USDHUZPYPQHFDF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
353.4 g/mol
Computed by RDKit
- logP
-
0.42
Computed by ALOGPS
- logS
-
-2.44
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
96.02 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.