4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
Inhibitor information
- CovInDB Inhibitor
- CI001111
- Name
- 4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
- Molecular Formula
- C18H25N3O5S
- Molecular Weight
- 395.5 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C18H25N3O5S/c1-5-16(22)19-14-6-8-15(9-7-14)27(24,25)21-12-10-20(11-13-21)17(23)26-18(2,3)4/h5-9H,1,10-13H2,2-4H3,(H,19,22)
- InChI Key
- FYDGIPZGOAHZLU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
395.5 g/mol
Computed by RDKit
- logP
-
1.39
Computed by ALOGPS
- logS
-
-3.1
Computed by ALOGPS
- Heavy Atom Count
-
27
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.