6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole

C22H17F3N2O3S — CID 24957976

IUPAC6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole
SMILESCS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C22H17F3N2O3S/c1-31(28,29)20-9-5-2-6-15(20)14-10-11-17-18(12-14)27-21(26-17)13-30-19-8-4-3-7-16(19)22(23,24)25/h2-12H,13H2,1H3,(H,26,27)
InChIKeyJNZRMGGIFRSLNQ-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.23
Rot. Bonds5

About 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole

6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole (PubChem CID 24957976) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole
PubChem CID24957976
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole
SMILESCS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C22H17F3N2O3S/c1-31(28,29)20-9-5-2-6-15(20)14-10-11-17-18(12-14)27-21(26-17)13-30-19-8-4-3-7-16(19)22(23,24)25/h2-12H,13H2,1H3,(H,26,27)
InChIKeyJNZRMGGIFRSLNQ-UHFFFAOYSA-N
XLogP5.23
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole?
The IUPAC name of 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole (CID 24957976) is 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole.
What is the SMILES notation for 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole?
The canonical SMILES for 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole is CS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccccc3C(F)(F)F)[nH]c2c1.
What is the InChIKey of 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole?
The InChIKey is JNZRMGGIFRSLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-31(28,29)20-9-5-2-6-15(20)14-10-11-17-18(12-14)27-21(26-17)13-30-19-8-4-3-7-16(19)22(23,24)25/h2-12H,13H2,1H3,(H,26,27).
What are the key properties of 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole?
6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole has a molecular weight of 446.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylphenyl)-2-[[2-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole is sourced from PubChem (CID 24957976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).