1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole

C21H15F3N2O2S — CID 53244225

IUPAC1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole
SMILESCS(=O)(=O)n1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc2ccccc21
InChIInChI=1S/C21H15F3N2O2S/c1-29(27,28)26-19-5-3-2-4-18(19)25-20(26)16-8-6-14(7-9-16)15-10-12-17(13-11-15)21(22,23)24/h2-13H,1H3
InChIKeySINMKJXEGQDLLM-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.20
Rot. Bonds3

About 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole

1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole (PubChem CID 53244225) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole
PubChem CID53244225
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole
SMILESCS(=O)(=O)n1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc2ccccc21
InChIInChI=1S/C21H15F3N2O2S/c1-29(27,28)26-19-5-3-2-4-18(19)25-20(26)16-8-6-14(7-9-16)15-10-12-17(13-11-15)21(22,23)24/h2-13H,1H3
InChIKeySINMKJXEGQDLLM-UHFFFAOYSA-N
XLogP5.20
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetonitrile
CID 39151520
2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole
CID 155531522
1-(4-bromophenyl)sulfonyl-2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzimidazole
CID 155514606
1-(1-methylsulfonylbenzimidazol-2-yl)ethanone
CID 19256624
1-(3-methylphenyl)sulfonyl-2-phenylbenzimidazole
CID 177397978
2-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 141108350
N,2-dicyclohexyl-2-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazol-1-yl]acetamide
CID 68693949
2-phenyl-1-(trifluoromethyl)benzimidazole
CID 123856722
(3S)-3-methyl-3-[[1-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]indol-3-yl]methyl]-2H-inden-1-one
CID 156633024
1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazole
CID 155173845
2-(4-tert-butylphenyl)-1-prop-2-enylbenzimidazole
CID 84571434
2-chloro-1-[4-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
CID 170912582

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole?
The IUPAC name of 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole (CID 53244225) is 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole.
What is the SMILES notation for 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole?
The canonical SMILES for 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole is CS(=O)(=O)n1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc2ccccc21.
What is the InChIKey of 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole?
The InChIKey is SINMKJXEGQDLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-29(27,28)26-19-5-3-2-4-18(19)25-20(26)16-8-6-14(7-9-16)15-10-12-17(13-11-15)21(22,23)24/h2-13H,1H3.
What are the key properties of 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole?
1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole has a molecular weight of 416.42 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]benzimidazole is sourced from PubChem (CID 53244225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).