Tert-butyl 4-(4-cyanophenyl)sulfonylpiperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI000266
- Name
- Tert-butyl 4-(4-cyanophenyl)sulfonylpiperazine-1-carboxylate
- Molecular Formula
- C16H21N3O4S
- Molecular Weight
- 351.4 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-(4-cyanophenyl)sulfonylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H21N3O4S/c1-16(2,3)23-15(20)18-8-10-19(11-9-18)24(21,22)14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3
- InChI Key
- GXZNCYBWFGOLLP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
351.4 g/mol
Computed by RDKit
- logP
-
0.68
Computed by ALOGPS
- logS
-
-3
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
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
90.71 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.