[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol

C25H36N2O5S — CID 68843273

IUPAC[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=1S/C25H36N2O5S/c1-19-7-11-25(12-8-19)33(29,30)27-16-24(10-9-23(27)17-28)32-18-21-14-20(2)26-22(15-21)6-4-5-13-31-3/h7-8,11-12,14-15,23-24,28H,4-6,9-10,13,16-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyXQWGMCBENSYESU-BJKOFHAPSA-N
MW476.64 g/mol
LogP3.40
Rot. Bonds11

About [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol

[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol (PubChem CID 68843273) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol
PubChem CID68843273
Molecular FormulaC25H36N2O5S
Molecular Weight476.64 g/mol
Exact Mass476.23
IUPAC Name[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=1S/C25H36N2O5S/c1-19-7-11-25(12-8-19)33(29,30)27-16-24(10-9-23(27)17-28)32-18-21-14-20(2)26-22(15-21)6-4-5-13-31-3/h7-8,11-12,14-15,23-24,28H,4-6,9-10,13,16-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyXQWGMCBENSYESU-BJKOFHAPSA-N
XLogP3.40
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol (CID 68843273) is [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol is COCCCCc1cc(CO[C@@H]2CC[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.
What is the InChIKey of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol?
The InChIKey is XQWGMCBENSYESU-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H36N2O5S/c1-19-7-11-25(12-8-19)33(29,30)27-16-24(10-9-23(27)17-28)32-18-21-14-20(2)26-22(15-21)6-4-5-13-31-3/h7-8,11-12,14-15,23-24,28H,4-6,9-10,13,16-18H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol?
[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol has a molecular weight of 476.64 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanol is sourced from PubChem (CID 68843273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).