About [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate
[5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate (PubChem CID 87615645) has the molecular formula C26H38N2O7S2
and a molecular weight of 554.73 g/mol. Its IUPAC name is [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate.
Molecular Properties
| Compound Name | [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate |
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| PubChem CID | 87615645 |
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| Molecular Formula | C26H38N2O7S2 |
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| Molecular Weight | 554.73 g/mol |
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| Exact Mass | 554.21 |
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| IUPAC Name | [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate |
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| SMILES | COCCCCc1cc(COC2CCC(COS(C)(=O)=O)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1 |
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| InChI | InChI=1S/C26H38N2O7S2/c1-20-8-12-26(13-9-20)37(31,32)28-17-25(11-10-24(28)19-35-36(4,29)30)34-18-22-15-21(2)27-23(16-22)7-5-6-14-33-3/h8-9,12-13,15-16,24-25H,5-7,10-11,14,17-19H2,1-4H3 |
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| InChIKey | IALOTYZYGJIADZ-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 112.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.73 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate?
The IUPAC name of [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate (CID 87615645) is [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate is COCCCCc1cc(COC2CCC(COS(C)(=O)=O)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.
What is the InChIKey of [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate?
The InChIKey is IALOTYZYGJIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O7S2/c1-20-8-12-26(13-9-20)37(31,32)28-17-25(11-10-24(28)19-35-36(4,29)30)34-18-22-15-21(2)27-23(16-22)7-5-6-14-33-3/h8-9,12-13,15-16,24-25H,5-7,10-11,14,17-19H2,1-4H3.
What are the key properties of [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate?
[5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate has a molecular weight of 554.73 g/mol, XLogP of 3.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 87615645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).