About 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 67455711) has the molecular formula C26H41FN4O4S
and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone |
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| PubChem CID | 67455711 |
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| Molecular Formula | C26H41FN4O4S |
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| Molecular Weight | 524.70 g/mol |
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| Exact Mass | 524.28 |
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| IUPAC Name | 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone |
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| SMILES | Cc1cc(F)cc(C)c1S(=O)(=O)N1CCCCC1COCC(=O)N1CCN(C2CCN(C)CC2)CC1 |
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| InChI | InChI=1S/C26H41FN4O4S/c1-20-16-22(27)17-21(2)26(20)36(33,34)31-9-5-4-6-24(31)18-35-19-25(32)30-14-12-29(13-15-30)23-7-10-28(3)11-8-23/h16-17,23-24H,4-15,18-19H2,1-3H3 |
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| InChIKey | CFBTVRFQHUHTHR-UHFFFAOYSA-N |
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| XLogP | 2.24 |
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| TPSA | 73.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.70 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 67455711) is 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(F)cc(C)c1S(=O)(=O)N1CCCCC1COCC(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is CFBTVRFQHUHTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41FN4O4S/c1-20-16-22(27)17-21(2)26(20)36(33,34)31-9-5-4-6-24(31)18-35-19-25(32)30-14-12-29(13-15-30)23-7-10-28(3)11-8-23/h16-17,23-24H,4-15,18-19H2,1-3H3.
What are the key properties of 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 524.70 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 67455711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).