[4-chloro-3-(dimethylsulfamoyl)phenyl]methanesulfonyl fluoride
Inhibitor information
- CovInDB Inhibitor
- CI006069
- Name
- [4-chloro-3-(dimethylsulfamoyl)phenyl]methanesulfonyl fluoride
- Molecular Formula
- C9H11ClFNO4S2
- Molecular Weight
- 314.9802057 g/mol
- Structure
-
- IUPAC Name
- [4-chloro-3-(dimethylsulfamoyl)phenyl]methanesulfonyl fluoride
- InChI
- InChI=1S/C9H11ClFNO4S2/c1-12(2)18(15,16)9-5-7(3-4-8(9)10)6-17(11,13)14/h3-5H,6H2,1-2H3
- InChI Key
- KPDSVEDFWVILDH-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)c1cc(CS(=O)(=O)F)ccc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
314.9802057 g/mol
Computed by RDKit
- logP
-
1.697
Computed by ALOGPS
- logS
-
-2.863
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
71.52 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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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.