SFF
(4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide
| Created: | 2013-04-27 |
| Last modified: | 2014-04-09 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 41 |
| Chiral Atom Count | 2 |
| Bond Count | 43 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide |
| Systematic Name (OpenEye OEToolkits) | (4aS,8aR)-N-cyclohexyl-1,1-bis(oxidanylidene)-4a,5,6,7,8,8a-hexahydro-4,1$l^{6},2-benzoxathiazin-3-amine |
| Formula | C13 H22 N2 O3 S |
| Molecular Weight | 286.39 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S2(=O)N=C(OC1C2CCCC1)NC3CCCCC3 |
| SMILES | CACTVS | 3.370 | O=[S]1(=O)N=C(NC2CCCCC2)O[CH]3CCCC[CH]13 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CCC(CC1)NC2=NS(=O)(=O)C3CCCCC3O2 |
| Canonical SMILES | CACTVS | 3.370 | O=[S]1(=O)N=C(NC2CCCCC2)O[C@H]3CCCC[C@@H]13 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | C1CCC(CC1)NC2=NS(=O)(=O)[C@@H]3CCCC[C@@H]3O2 |
| InChI | InChI | 1.03 | InChI=1S/C13H22N2O3S/c16-19(17)12-9-5-4-8-11(12)18-13(15-19)14-10-6-2-1-3-7-10/h10-12H,1-9H2,(H,14,15)/t11-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | ZMDVQNCMHSXAPA-NWDGAFQWSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL2409730 |
| PubChem | 135566823, 66550645 |
| ChEMBL | CHEMBL2409730 |
