2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzenesulfonamide
Inhibitor information
- CovInDB Inhibitor
- CI008083
- Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzenesulfonamide
- Molecular Formula
- C21H16ClN3O5S
- Molecular Weight
- 457.0499193 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzenesulfonamide
- InChI
- InChI=1S/C21H16ClN3O5S/c1-2-13-3-5-14(6-4-13)21-23-18-11-15(7-10-19(18)30-21)24-31(28,29)20-12-16(25(26)27)8-9-17(20)22/h3-12,24H,2H2,1H3
- InChI Key
- BZZJAVJGFQVBLK-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
457.0499193 g/mol
Computed by RDKit
- logP
-
5.13
Computed by ALOGPS
- logS
-
-4.94
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
115.34 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.