8U9
4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid
| Created: | 2017-09-26 |
| Last modified: | 2018-07-25 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 45 |
| Chiral Atom Count | 0 |
| Bond Count | 47 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid |
| Systematic Name (OpenEye OEToolkits) | 4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3-cyano-phenyl]sulfamoyl]benzoic acid |
| Formula | C21 H12 Cl F3 N2 O5 S |
| Molecular Weight | 496.844 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl |
| Canonical SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Oc3ccc(Cl)c(c3)C(F)(F)F)c(c2)C#N |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C(=O)O)S(=O)(=O)Nc2ccc(c(c2)C#N)Oc3ccc(c(c3)C(F)(F)F)Cl |
| InChI | InChI | 1.03 | InChI=1S/C21H12ClF3N2O5S/c22-18-7-4-15(10-17(18)21(23,24)25)32-19-8-3-14(9-13(19)11-26)27-33(30,31)16-5-1-12(2-6-16)20(28)29/h1-10,27H,(H,28,29) |
| InChIKey | InChI | 1.03 | DJDKMQCYTRHYFU-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL4076292 |
| PubChem | 134693750 |
| ChEMBL | CHEMBL4076292 |
