![1-[4-(4-Methylbenzenesulfonyl)piperazin-1-yl]butane-1,3-dione](/api/spectrum/LEMiqXQ9ADD/structure.png?h=300&w=458 "1-[4-(4-Methylbenzenesulfonyl)piperazin-1-yl]butane-1,3-dione")
| SpectraBase Compound ID | 19CYMTAlFaM |
|---|---|
| InChI | InChI=1S/C15H20N2O4S/c1-12-3-5-14(6-4-12)22(20,21)17-9-7-16(8-10-17)15(19)11-13(2)18/h3-6H,7-11H2,1-2H3 |
| InChIKey | JXBXRHALGDQCEG-UHFFFAOYSA-N |
| Mol Weight | 324.4 g/mol |
| Molecular Formula | C15H20N2O4S |
| Exact Mass | 324.114378 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LEMiqXQ9ADD |
|---|---|
| Name | 1-[4-(4-Methylbenzenesulfonyl)piperazin-1-yl]butane-1,3-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.114378302 u |
| Formula | C15H20N2O4S |
| InChI | InChI=1S/C15H20N2O4S/c1-12-3-5-14(6-4-12)22(20,21)17-9-7-16(8-10-17)15(19)11-13(2)18/h3-6H,7-11H2,1-2H3 |
| InChIKey | JXBXRHALGDQCEG-UHFFFAOYSA-N |
| Molecular Weight | 324.395 g/mol |
| SMILES | C1CN(CCN1C(=O)CC(C)=O)S(C1=CC=C(C)C=C1)(=O)=O |