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

C25H35BrN2O4S — CID 68999408

IUPAC4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
SMILESCOCCCCc1cc(COC2CCC(CBr)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=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
InChIKeyYXZTYARHNRKEEF-UHFFFAOYSA-N
MW539.54 g/mol
LogP4.80
Rot. Bonds11

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

4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine (PubChem CID 68999408) has the molecular formula C25H35BrN2O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine.

Molecular Properties

Compound Name4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
PubChem CID68999408
Molecular FormulaC25H35BrN2O4S
Molecular Weight539.54 g/mol
Exact Mass538.15
IUPAC Name4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
SMILESCOCCCCc1cc(COC2CCC(CBr)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=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
InChIKeyYXZTYARHNRKEEF-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'}

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

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Related Compounds

(8S)-6-butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine
CID 9549014
6-Butyl-8-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7,8,10-hexahydropyrano[4,3-c][1,6]naphthyridine
CID 66868639
4-(Benzenesulfonyl)-2-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]morpholine
CID 168049259
N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide
CID 15008838
[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol
CID 68843273
3-[(2S,5R)-5-[2-(4-methoxybutyl)-6-methylpyridin-4-ylmethoxy]-1-(toluene-4-sulphonyl)piperidin-2-yl]-2,2-dimethylpropionic acid
CID 68844258
[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methoxy-tri(propan-2-yl)silane
CID 68847445
4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
CID 68848134
4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine
CID 68848139
methyl 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoate
CID 68848363
3-[(2S,5R)-5-[2-(4-Methoxybutyl)-6-methylpyridin-4-ylmethoxy]-1-(toluene-4-sulphonyl)piperidin-2-yl]-2,2-dimethyl-N-(tetrahydropyran-4-ylmethyl)propionamide
CID 68893128
3-[[6-(Bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
CID 68999405

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The IUPAC name of 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine (CID 68999408) is 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine.
What is the SMILES notation for 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The canonical SMILES for 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine is COCCCCc1cc(COC2CCC(CBr)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.
What is the InChIKey of 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The InChIKey is YXZTYARHNRKEEF-UHFFFAOYSA-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.
What are the key properties of 4-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine?
4-[[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-[[6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine is sourced from PubChem (CID 68999408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).