[5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
Inhibitor information
- CovInDB Inhibitor
- CI007696
- Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- Molecular Formula
- C17H11F3N4O6S
- Molecular Weight
- 456.0351397 g/mol
- Structure
-
- IUPAC Name
- [5-amino-1-[4-(trifluoromethyl)phenyl]sulfonyl-pyrazol-3-yl] 4-nitrobenzoate
- InChI
- InChI=1S/C17H11F3N4O6S/c18-17(19,20)11-3-7-13(8-4-11)31(28,29)23-14(21)9-15(22-23)30-16(25)10-1-5-12(6-2-10)24(26)27/h1-9H,21H2
- InChI Key
- XIYUXTYDYXMKLW-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)nn1S(=O)(=O)c1ccc(C(F)(F)F)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
456.0351397 g/mol
Computed by RDKit
- logP
-
3.48
Computed by ALOGPS
- logS
-
-5.01
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
147.42 Å2
Computed by RDKit
3D Structure
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.