Tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI001193
- Name
- Tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C18H25N3O6S
- Molecular Weight
- 411.5 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C18H25N3O6S/c1-13(22)16(23)19-14-5-7-15(8-6-14)28(25,26)21-11-9-20(10-12-21)17(24)27-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,19,23)
- InChI Key
- CKXNJKWQGDGLFM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)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
-
411.5 g/mol
Computed by RDKit
- logP
-
1.26
Computed by ALOGPS
- logS
-
-3.24
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
113.09 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.