Tert-butyl 4-[4-(2-fluoroprop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001181
- Name
- Tert-butyl 4-[4-(2-fluoroprop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C18H24FN3O5S
- Molecular Weight
- 413.5 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-[4-(2-fluoroprop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C18H24FN3O5S/c1-13(19)16(23)20-14-5-7-15(8-6-14)28(25,26)22-11-9-21(10-12-22)17(24)27-18(2,3)4/h5-8H,1,9-12H2,2-4H3,(H,20,23)
- InChI Key
- RYJDJXDAMLLKPL-UHFFFAOYSA-N
- Canonical SMILES
- C=C(F)C(=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
-
413.5 g/mol
Computed by RDKit
- logP
-
2.37
Computed by ALOGPS
- logS
-
-4.19
Computed by ALOGPS
- Heavy Atom Count
-
28
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.