S8K
Summary
| Name: | ~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate |
| Formula: | C27 H35 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 513.649 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-8-9-21(20-29)19-28-15-18-34-25-13-7-12-24-23(25)14-17-30(24)36(32,33)22-10-5-4-6-11-22/h4-7,10-14,17,21,28H,8-9,15-16,18-20H2,1-3H3/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | PAIRCARNMCVGAC-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3n(ccc23)[S](=O)(=O)c4ccccc4)C1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CCC[CH](CNCCOc2cccc3n(ccc23)[S](=O)(=O)c4ccccc4)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCC[C@H](C1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCCC(C1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4 |
