N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide

C27H34N4O6S2Si — CID 67110964

IUPACN-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C27H34N4O6S2Si/c1-6-39(34,35)21-12-10-20(11-13-21)37-26-18-23-25(17-24(26)30-38(2,32)33)31(19-36-15-16-40(3,4)5)27(29-23)22-9-7-8-14-28-22/h7-14,17-18,30H,6,15-16,19H2,1-5H3
InChIKeyOAIDSCFGVYMPDY-UHFFFAOYSA-N
MW602.81 g/mol
LogP5.37
Rot. Bonds12

About N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide

N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide (PubChem CID 67110964) has the molecular formula C27H34N4O6S2Si and a molecular weight of 602.81 g/mol. Its IUPAC name is N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide
PubChem CID67110964
Molecular FormulaC27H34N4O6S2Si
Molecular Weight602.81 g/mol
Exact Mass602.17
IUPAC NameN-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2NS(C)(=O)=O)cc1
InChIInChI=1S/C27H34N4O6S2Si/c1-6-39(34,35)21-12-10-20(11-13-21)37-26-18-23-25(17-24(26)30-38(2,32)33)31(19-36-15-16-40(3,4)5)27(29-23)22-9-7-8-14-28-22/h7-14,17-18,30H,6,15-16,19H2,1-5H3
InChIKeyOAIDSCFGVYMPDY-UHFFFAOYSA-N
XLogP5.37
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-bromo-5-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433530
2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 67110370
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(4-fluorophenyl)methanol
CID 57433568
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(4-fluorophenyl)methanol
CID 57433569
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
CID 57433571
[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanol
CID 67111973
2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433533
methyl 6-(4-formylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 87272387
4-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbaldehyde
CID 150341510
[6-[[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]oxy]-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanol
CID 67110570
6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazole-4-carbaldehyde
CID 87272290
[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
CID 67110491

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide?
The IUPAC name of N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide (CID 67110964) is N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide?
The canonical SMILES for N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)n(COCC[Si](C)(C)C)c3cc2NS(C)(=O)=O)cc1.
What is the InChIKey of N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide?
The InChIKey is OAIDSCFGVYMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6S2Si/c1-6-39(34,35)21-12-10-20(11-13-21)37-26-18-23-25(17-24(26)30-38(2,32)33)31(19-36-15-16-40(3,4)5)27(29-23)22-9-7-8-14-28-22/h7-14,17-18,30H,6,15-16,19H2,1-5H3.
What are the key properties of N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide?
N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide has a molecular weight of 602.81 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide is sourced from PubChem (CID 67110964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).