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

C26H38N2O7S2 — CID 87615643

IUPAC[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](COS(C)(=O)=O)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=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/t24-,25+/m0/s1
InChIKeyIALOTYZYGJIADZ-LOSJGSFVSA-N
MW554.73 g/mol
LogP3.38
Rot. Bonds13

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

[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate (PubChem CID 87615643) has the molecular formula C26H38N2O7S2 and a molecular weight of 554.73 g/mol. Its IUPAC name is [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate
PubChem CID87615643
Molecular FormulaC26H38N2O7S2
Molecular Weight554.73 g/mol
Exact Mass554.21
IUPAC Name[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate
SMILESCOCCCCc1cc(CO[C@@H]2CC[C@@H](COS(C)(=O)=O)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
InChIInChI=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/t24-,25+/m0/s1
InChIKeyIALOTYZYGJIADZ-LOSJGSFVSA-N
XLogP3.38
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate (CID 87615643) is [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate is COCCCCc1cc(CO[C@@H]2CC[C@@H](COS(C)(=O)=O)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]methyl methanesulfonate?
The InChIKey is IALOTYZYGJIADZ-LOSJGSFVSA-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/t24-,25+/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]methyl methanesulfonate?
[(2S,5R)-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 [(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 87615643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).