A1DFC
Summary
| Name: | N-(3-{[(pyridin-2-yl)sulfanyl]methyl}phenyl)propanamide |
| Formula: | C14 H13 Cl N2 O S |
| Formal charge: | 0 |
| Formula weight: | 292.784 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-chloro-N-(3-{[(pyridin-2-yl)sulfanyl]methyl}phenyl)acetamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-chloranyl-~{N}-[3-(pyridin-2-ylsulfanylmethyl)phenyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | ClCC(=O)Nc1cccc(CSc2ccccn2)c1 |
| InChI | InChI | 1.06 | InChI=1S/C14H13ClN2OS/c15-9-13(18)17-12-5-3-4-11(8-12)10-19-14-6-1-2-7-16-14/h1-8H,9-10H2,(H,17,18) |
| InChIKey | InChI | 1.06 | OYHVKCOATSONJM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | ClCC(=O)Nc1cccc(CSc2ccccn2)c1 |
| SMILES | CACTVS | 3.385 | ClCC(=O)Nc1cccc(CSc2ccccn2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)SCc2cccc(c2)NC(=O)CCl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccnc(c1)SCc2cccc(c2)NC(=O)CCl |
