A1BS5
Summary
| Name: | (3S)-N~1~-[5-(ethanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide |
| Formula: | C16 H23 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 369.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[5-(ethanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-(5-ethylsulfonyl-2-methoxy-phenyl)piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(ccc1OC)S(=O)(=O)CC)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C16H23N3O5S/c1-3-25(22,23)12-6-7-14(24-2)13(9-12)18-16(21)19-8-4-5-11(10-19)15(17)20/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2,17,20)(H,18,21)/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | WBSLTZMNEYEYKV-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(OC)c(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1 |
| SMILES | CACTVS | 3.385 | CC[S](=O)(=O)c1ccc(OC)c(NC(=O)N2CCC[CH](C2)C(N)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCS(=O)(=O)c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCS(=O)(=O)c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)OC |
