5DU
2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
| Created: | 2015-09-11 |
| Last modified: | 2016-09-28 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 44 |
| Chiral Atom Count | 1 |
| Bond Count | 46 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide |
| Systematic Name (OpenEye OEToolkits) | 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3,5,6-tris(fluoranyl)-4-(2-hydroxyethylsulfanyl)benzenesulfonamide |
| Formula | C17 H17 F3 N2 O3 S2 |
| Molecular Weight | 418.454 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[CH]2CCc3ccccc23 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F |
| Canonical SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]2CCc3ccccc23 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)N)F)F)SCCO)F |
| InChI | InChI | 1.03 | InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | HYCVHVOZJGSFTR-NSHDSACASA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 73776356 |
