A1BO3
Summary
| Name: | (3S)-N~1~-[5-(methanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide |
| Formula: | C15 H21 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 355.409 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-N~1~-[5-(methanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-~{N}1-(2-methoxy-5-methylsulfonyl-phenyl)piperidine-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(ccc1OC)S(C)(=O)=O)N1CCCC(C1)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C15H21N3O5S/c1-23-13-6-5-11(24(2,21)22)8-12(13)17-15(20)18-7-3-4-10(9-18)14(16)19/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | YHCYXCZJJIJRCJ-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)S(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)S(=O)(=O)C |
