U1A
Summary
| Name: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| Formula: | C13 H18 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 282.359 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3 |
| InChIKey | InChI | 1.03 | RSIVSBAWSQRGLN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C |
