3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine

C25H35BrN2O4S — CID 68999405

IUPAC3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
SMILESCOCCCCc1nc(C)ccc1COC1CCC(CBr)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H35BrN2O4S/c1-19-7-13-24(14-8-19)33(29,30)28-17-23(12-11-22(28)16-26)32-18-21-10-9-20(2)27-25(21)6-4-5-15-31-3/h7-10,13-14,22-23H,4-6,11-12,15-18H2,1-3H3
InChIKeyJCDLWXJZGFPLGY-UHFFFAOYSA-N
MW539.54 g/mol
LogP4.80
Rot. Bonds11

About 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine

3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine (PubChem CID 68999405) has the molecular formula C25H35BrN2O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine.

Molecular Properties

Compound Name3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
PubChem CID68999405
Molecular FormulaC25H35BrN2O4S
Molecular Weight539.54 g/mol
Exact Mass538.15
IUPAC Name3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
SMILESCOCCCCc1nc(C)ccc1COC1CCC(CBr)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H35BrN2O4S/c1-19-7-13-24(14-8-19)33(29,30)28-17-23(12-11-22(28)16-26)32-18-21-10-9-20(2)27-25(21)6-4-5-15-31-3/h7-10,13-14,22-23H,4-6,11-12,15-18H2,1-3H3
InChIKeyJCDLWXJZGFPLGY-UHFFFAOYSA-N
XLogP4.80
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The IUPAC name of 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine (CID 68999405) is 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine.
What is the SMILES notation for 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The canonical SMILES for 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine is COCCCCc1nc(C)ccc1COC1CCC(CBr)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The InChIKey is JCDLWXJZGFPLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O4S/c1-19-7-13-24(14-8-19)33(29,30)28-17-23(12-11-22(28)16-26)32-18-21-10-9-20(2)27-25(21)6-4-5-15-31-3/h7-10,13-14,22-23H,4-6,11-12,15-18H2,1-3H3.
What are the key properties of 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
3-[[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 3-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine is sourced from PubChem (CID 68999405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).