[4-(4-cyanophenyl)phenyl]sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002117
- Name
- [4-(4-cyanophenyl)phenyl]sulfamate
- Molecular Formula
- C13H10N2O3S
- Molecular Weight
- 274.04 g/mol
- Structure
-
- IUPAC Name
- [4-(4-cyanophenyl)phenyl]sulfamate
- InChI
- InChI=1S/C13H10N2O3S/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)18-19(15,16)17/h1-8H,(H2,15,16,17)
- InChI Key
- HPCCVQLRLAFFNI-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
274.04 g/mol
Computed by RDKit
- logP
-
2.53
Computed by ALOGPS
- logS
-
-4.03
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
93.18 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.