HS1
Summary
| Name: | 2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide |
| Synonyms: | (S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide |
| Formula: | C12 H16 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 332.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-[(2S)-2,3-dihydroxypropyl]-N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxoglycinamide |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=NC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)CC(O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N(C[C@H](O)CO)CC(=O)N=O |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)CO)CC(=O)N=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)S(=O)(=O)[N@@](C[C@@H](CO)O)CC(=O)N=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)S(=O)(=O)N(CC(CO)O)CC(=O)N=O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N2O7S/c1-21-10-2-4-11(5-3-10)22(19,20)14(6-9(16)8-15)7-12(17)13-18/h2-5,9,15-16H,6-8H2,1H3/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | VGUSUBJRLNGCHT-VIFPVBQESA-N |
