T4D
Summary
| Name: | 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile |
| Formula: | C13 H15 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 293.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-(4-ethanoylpiperazin-1-yl)sulfonylbenzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3 |
| InChIKey | InChI | 1.03 | GOCXXCRVJCAULM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N |
