About 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine (PubChem CID 68848134) has the molecular formula C25H35BrN2O4S
and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine.
Molecular Properties
| Compound Name | 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine |
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| PubChem CID | 68848134 |
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| Molecular Formula | C25H35BrN2O4S |
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| Molecular Weight | 539.54 g/mol |
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| Exact Mass | 538.15 |
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| IUPAC Name | 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine |
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| SMILES | COCCCCc1cc(CO[C@@H]2CC[C@@H](CBr)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1 |
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| InChI | InChI=1S/C25H35BrN2O4S/c1-19-7-11-25(12-8-19)33(29,30)28-17-24(10-9-23(28)16-26)32-18-21-14-20(2)27-22(15-21)6-4-5-13-31-3/h7-8,11-12,14-15,23-24H,4-6,9-10,13,16-18H2,1-3H3/t23-,24+/m0/s1 |
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| InChIKey | YXZTYARHNRKEEF-BJKOFHAPSA-N |
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| XLogP | 4.80 |
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| TPSA | 68.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.54 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The IUPAC name of 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine (CID 68848134) is 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine.
What is the SMILES notation for 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The canonical SMILES for 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine is COCCCCc1cc(CO[C@@H]2CC[C@@H](CBr)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.
What is the InChIKey of 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The InChIKey is YXZTYARHNRKEEF-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H35BrN2O4S/c1-19-7-11-25(12-8-19)33(29,30)28-17-24(10-9-23(28)16-26)32-18-21-14-20(2)27-22(15-21)6-4-5-13-31-3/h7-8,11-12,14-15,23-24H,4-6,9-10,13,16-18H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine has a molecular weight of 539.54 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine is sourced from PubChem (CID 68848134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).