(4-butanoylphenyl)sulfamate
Inhibitor information
- CovInDB Inhibitor
- CI002221
- Name
- (4-butanoylphenyl)sulfamate
- Molecular Formula
- C10H13NO4S
- Molecular Weight
- 243.06 g/mol
- Structure
-
- IUPAC Name
- (4-butanoylphenyl)sulfamate
- InChI
- InChI=1S/C10H13NO4S/c1-2-3-10(12)8-4-6-9(7-5-8)15-16(11,13)14/h4-7H,2-3H2,1H3,(H2,11,13,14)
- InChI Key
- WFOGFFUOUQDJDE-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)c1ccc(OS(N)(=O)=O)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
243.06 g/mol
Computed by RDKit
- logP
-
2.14
Computed by ALOGPS
- logS
-
-2.88
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
86.46 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.