P9B
4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
| Created: | 2010-05-26 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 33 |
| Chiral Atom Count | 0 |
| Bond Count | 34 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide |
| Systematic Name (OpenEye OEToolkits) | 1-(2,3,4,5,6-pentafluorophenyl)-3-(4-sulfamoylphenyl)urea |
| Formula | C13 H8 F5 N3 O3 S |
| Molecular Weight | 381.278 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N)c2ccc(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)cc2 |
| SMILES | CACTVS | 3.370 | N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N |
| Canonical SMILES | CACTVS | 3.370 | N[S](=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22) |
| InChIKey | InChI | 1.03 | IOSBUNBTXXXMFG-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL316779 |
| PubChem | 11245996 |
| ChEMBL | CHEMBL316779 |
