[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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Related Compounds

6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(6aR,9R)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl 4-methylbenzenesulfonate
CID 56632261
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
6-bromo-1,5-dimethyl-3-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 123772393
4-(bromomethyl)-1-ethyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-2-one
CID 68503428
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
4-[[5,6-dichloro-2-(hydroxymethyl)-1H-benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-ol;4-[[5,6-dichloro-2-(2-trimethylsilylethoxymethoxymethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]oxymethyl]cyclohexan-1-ol;(4-hydroxycyclohexyl)methyl 4-methylbenzenesulfonate
CID 162184854

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).