[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol

C33H36FN3O5SSi — CID 57433571

IUPAC[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc3c(cc2C(O)c2ccccc2F)nc(-c2ccccn2)n3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C33H36FN3O5SSi/c1-5-43(39,40)24-15-13-23(14-16-24)42-31-21-30-29(20-26(31)32(38)25-10-6-7-11-27(25)34)36-33(28-12-8-9-17-35-28)37(30)22-41-18-19-44(2,3)4/h6-17,20-21,32,38H,5,18-19,22H2,1-4H3
InChIKeyUSBZUTQKNCNJRR-UHFFFAOYSA-N
MW633.82 g/mol
LogP7.22
Rot. Bonds12

About [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol

[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol (PubChem CID 57433571) has the molecular formula C33H36FN3O5SSi and a molecular weight of 633.82 g/mol. Its IUPAC name is [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol.

Molecular Properties

Compound Name[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
PubChem CID57433571
Molecular FormulaC33H36FN3O5SSi
Molecular Weight633.82 g/mol
Exact Mass633.21
IUPAC Name[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc3c(cc2C(O)c2ccccc2F)nc(-c2ccccn2)n3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C33H36FN3O5SSi/c1-5-43(39,40)24-15-13-23(14-16-24)42-31-21-30-29(20-26(31)32(38)25-10-6-7-11-27(25)34)36-33(28-12-8-9-17-35-28)37(30)22-41-18-19-44(2,3)4/h6-17,20-21,32,38H,5,18-19,22H2,1-4H3
InChIKeyUSBZUTQKNCNJRR-UHFFFAOYSA-N
XLogP7.22
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[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-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(4-fluorophenyl)methanol
CID 57433568
N-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanesulfonamide
CID 67110964
[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methanol
CID 67111973
2-[[5-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-6-(2H-tetrazol-5-ylmethyl)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 67110370
2-[[5-ethenyl-6-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433533
2-[[6-bromo-5-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 57433530
[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-(2-fluoro-3-pyridinyl)methanol
CID 67110491
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

Frequently Asked Questions

What is the IUPAC name of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
The IUPAC name of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol (CID 57433571) is [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol.
What is the SMILES notation for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
The canonical SMILES for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol is CCS(=O)(=O)c1ccc(Oc2cc3c(cc2C(O)c2ccccc2F)nc(-c2ccccn2)n3COCC[Si](C)(C)C)cc1.
What is the InChIKey of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
The InChIKey is USBZUTQKNCNJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O5SSi/c1-5-43(39,40)24-15-13-23(14-16-24)42-31-21-30-29(20-26(31)32(38)25-10-6-7-11-27(25)34)36-33(28-12-8-9-17-35-28)37(30)22-41-18-19-44(2,3)4/h6-17,20-21,32,38H,5,18-19,22H2,1-4H3.
What are the key properties of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol?
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol has a molecular weight of 633.82 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-(2-fluorophenyl)methanol is sourced from PubChem (CID 57433571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).