[3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

C26H36N2O5SSi — CID 169121092

IUPAC[3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(c3cccc4c3n(C)c(=O)n4COCC[Si](C)(C)C)C2)cc1
InChIInChI=1S/C26H36N2O5SSi/c1-19-9-11-22(12-10-19)34(30,31)33-17-20-15-21(16-20)23-7-6-8-24-25(23)27(2)26(29)28(24)18-32-13-14-35(3,4)5/h6-12,20-21H,13-18H2,1-5H3
InChIKeyKOKBXGKUXKIXDI-UHFFFAOYSA-N
MW516.74 g/mol
LogP4.86
Rot. Bonds10

About [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate

[3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (PubChem CID 169121092) has the molecular formula C26H36N2O5SSi and a molecular weight of 516.74 g/mol. Its IUPAC name is [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
PubChem CID169121092
Molecular FormulaC26H36N2O5SSi
Molecular Weight516.74 g/mol
Exact Mass516.21
IUPAC Name[3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(c3cccc4c3n(C)c(=O)n4COCC[Si](C)(C)C)C2)cc1
InChIInChI=1S/C26H36N2O5SSi/c1-19-9-11-22(12-10-19)34(30,31)33-17-20-15-21(16-20)23-7-6-8-24-25(23)27(2)26(29)28(24)18-32-13-14-35(3,4)5/h6-12,20-21H,13-18H2,1-5H3
InChIKeyKOKBXGKUXKIXDI-UHFFFAOYSA-N
XLogP4.86
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.74
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate (CID 169121092) is [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(c3cccc4c3n(C)c(=O)n4COCC[Si](C)(C)C)C2)cc1.
What is the InChIKey of [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
The InChIKey is KOKBXGKUXKIXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5SSi/c1-19-9-11-22(12-10-19)34(30,31)33-17-20-15-21(16-20)23-7-6-8-24-25(23)27(2)26(29)28(24)18-32-13-14-35(3,4)5/h6-12,20-21H,13-18H2,1-5H3.
What are the key properties of [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate?
[3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate has a molecular weight of 516.74 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]cyclobutyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 169121092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).