A1B3A
Summary
| Name: | (3S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-sulfonamide |
| Formula: | C14 H20 N2 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 328.45 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-{[2-(methylsulfanyl)phenyl]acetyl}piperidine-3-sulfonamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-[2-(2-methylsulfanylphenyl)ethanoyl]piperidine-3-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Cc1ccccc1SC)N1CCCC(C1)S(N)(=O)=O |
| InChI | InChI | 1.06 | InChI=1S/C14H20N2O3S2/c1-20-13-7-3-2-5-11(13)9-14(17)16-8-4-6-12(10-16)21(15,18)19/h2-3,5,7,12H,4,6,8-10H2,1H3,(H2,15,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | IJMORUNSZSDHCA-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[C@@H](C2)[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | CSc1ccccc1CC(=O)N2CCC[CH](C2)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCC[C@@H](C2)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSc1ccccc1CC(=O)N2CCCC(C2)S(=O)(=O)N |
