Ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001201
- Name
- Ethyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C16H21N3O5S
- Molecular Weight
- 367.4 g/mol
- Structure
-
- IUPAC Name
- ethyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H21N3O5S/c1-3-15(20)17-13-5-7-14(8-6-13)25(22,23)19-11-9-18(10-12-19)16(21)24-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,17,20)
- InChI Key
- LSDONZLKFHWCQG-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
367.4 g/mol
Computed by RDKit
- logP
-
0.75
Computed by ALOGPS
- logS
-
-2.59
Computed by ALOGPS
- Heavy Atom Count
-
25
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
-
5
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.