2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole

C16H21F3N2O3S — CID 53358426

IUPAC2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-5-25(22,23)11-6-7-13-12(10-11)20-14(15(2,3)4)21(13)8-9-24-16(17,18)19/h6-7,10H,5,8-9H2,1-4H3
InChIKeyVCHRFDMGRWTDAX-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.66
Rot. Bonds5

About 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole

2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole (PubChem CID 53358426) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
PubChem CID53358426
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C16H21F3N2O3S/c1-5-25(22,23)11-6-7-13-12(10-11)20-14(15(2,3)4)21(13)8-9-24-16(17,18)19/h6-7,10H,5,8-9H2,1-4H3
InChIKeyVCHRFDMGRWTDAX-UHFFFAOYSA-N
XLogP3.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-(1-(2-(dimethylamino)ethyl)-2-neopentyl-1H-benzo[d]imidazol-5-ylsulfonyl)azetidin-1-yl)ethanol
CID 46852212
2-(chloromethyl)-1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole
CID 3713514
1-Ethyl-2-methyl-5-(trifluoromethanesulfonyl)-1H-benzimidazole
CID 594620
2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
2-Tert-butyl-1-(oxan-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
CID 44449322
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 44449662
5-Tert-butylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 56659407
1-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1h-benzimidazol-5-yl]sulfonyl}cyclopropanecarboxamide
CID 57708174
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
CID 90654968
4-[[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylmethyl]piperidine-1-carboxamide
CID 118722154
5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
CID 2302831

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The IUPAC name of 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole (CID 53358426) is 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole is CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CCOC(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The InChIKey is VCHRFDMGRWTDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-5-25(22,23)11-6-7-13-12(10-11)20-14(15(2,3)4)21(13)8-9-24-16(17,18)19/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole has a molecular weight of 378.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-ethylsulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole is sourced from PubChem (CID 53358426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).