4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine

C25H35BrN2O4S — CID 68848139

IUPAC4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine
SMILESCOCCCCc1cc(C(O[C@@H]2CC[C@@H](CBr)NC2)S(=O)(=O)c2ccc(C)cc2)cc(C)n1
InChIInChI=1S/C25H35BrN2O4S/c1-18-7-11-24(12-8-18)33(29,30)25(32-23-10-9-22(16-26)27-17-23)20-14-19(2)28-21(15-20)6-4-5-13-31-3/h7-8,11-12,14-15,22-23,25,27H,4-6,9-10,13,16-17H2,1-3H3/t22-,23+,25?/m0/s1
InChIKeyAGSLMZSMVDUMPI-YGHPRADISA-N
MW539.54 g/mol
LogP4.67
Rot. Bonds11

About 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine

4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine (PubChem CID 68848139) has the molecular formula C25H35BrN2O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine.

Molecular Properties

Compound Name4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine
PubChem CID68848139
Molecular FormulaC25H35BrN2O4S
Molecular Weight539.54 g/mol
Exact Mass538.15
IUPAC Name4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine
SMILESCOCCCCc1cc(C(O[C@@H]2CC[C@@H](CBr)NC2)S(=O)(=O)c2ccc(C)cc2)cc(C)n1
InChIInChI=1S/C25H35BrN2O4S/c1-18-7-11-24(12-8-18)33(29,30)25(32-23-10-9-22(16-26)27-17-23)20-14-19(2)28-21(15-20)6-4-5-13-31-3/h7-8,11-12,14-15,22-23,25,27H,4-6,9-10,13,16-17H2,1-3H3/t22-,23+,25?/m0/s1
InChIKeyAGSLMZSMVDUMPI-YGHPRADISA-N
XLogP4.67
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine with MolForge

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Related Compounds

3-[6-[4-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-2-pyridinyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118456547
5-(4-Methylsulfonylphenyl)-2-(piperidin-4-yloxymethyl)pyridine
CID 59718519
2-[4-(Methylsulfonyl)phenyl]-5-[(piperidin-4-yloxy)methyl]pyridine
CID 59718579
[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol
CID 68843273
[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]-(4-methylphenyl)sulfonylmethoxy]piperidin-2-yl]methoxy-tri(propan-2-yl)silane
CID 68847446
4-[[(3R,6S)-6-(bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
CID 68848134
3-[[6-(Bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
CID 68999405
4-[[6-(Bromomethyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]-2-(4-methoxybutyl)-6-methylpyridine
CID 68999408
[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate
CID 87615643
[5-[[2-(4-Methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate
CID 87615645
(2R,3S)-N-[(4-methylsulfinylphenyl)methyl]-2-pyridin-4-yloxan-3-amine
CID 120431054
(2R,3S)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-yloxan-3-amine
CID 129489423

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The IUPAC name of 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine (CID 68848139) is 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine.
What is the SMILES notation for 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The canonical SMILES for 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine is COCCCCc1cc(C(O[C@@H]2CC[C@@H](CBr)NC2)S(=O)(=O)c2ccc(C)cc2)cc(C)n1.
What is the InChIKey of 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine?
The InChIKey is AGSLMZSMVDUMPI-YGHPRADISA-N. The full InChI is InChI=1S/C25H35BrN2O4S/c1-18-7-11-24(12-8-18)33(29,30)25(32-23-10-9-22(16-26)27-17-23)20-14-19(2)28-21(15-20)6-4-5-13-31-3/h7-8,11-12,14-15,22-23,25,27H,4-6,9-10,13,16-17H2,1-3H3/t22-,23+,25?/m0/s1.
What are the key properties of 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine?
4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine has a molecular weight of 539.54 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6S)-6-(bromomethyl)piperidin-3-yl]oxy-(4-methylphenyl)sulfonylmethyl]-2-(4-methoxybutyl)-6-methylpyridine is sourced from PubChem (CID 68848139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).