6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole

C16H13F3N2O4S — CID 71519004

IUPAC6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(Oc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C16H13F3N2O4S/c1-2-26(22,23)12-7-8-13-14(9-12)21-15(20-13)24-10-3-5-11(6-4-10)25-16(17,18)19/h3-9H,2H2,1H3,(H,20,21)
InChIKeyPGEASJYTOKYMDD-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.05
Rot. Bonds5

About 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole

6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole (PubChem CID 71519004) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole.

Molecular Properties

Compound Name6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole
PubChem CID71519004
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(Oc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C16H13F3N2O4S/c1-2-26(22,23)12-7-8-13-14(9-12)21-15(20-13)24-10-3-5-11(6-4-10)25-16(17,18)19/h3-9H,2H2,1H3,(H,20,21)
InChIKeyPGEASJYTOKYMDD-UHFFFAOYSA-N
XLogP4.05
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethylsulfonyl-2-[(5-phenyl-2-pyridinyl)oxy]-1H-benzimidazole
CID 71519167
2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
CID 11507419
6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole
CID 130391214
2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid
CID 89428526
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole
CID 89428218
N-methyl-N-[2-[methyl-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]amino]ethyl]ethenesulfonamide
CID 170103356
N,N-dipropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 17154292
2-ethyl-3H-benzimidazole-5-sulfonamide
CID 60649079
1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone
CID 70648196
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
[2-ethyl-3,7-dimethyl-6-[4-(trifluoromethoxy)phenoxy]quinolin-4-yl] 4-methylbenzenesulfonate
CID 175118831

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole?
The IUPAC name of 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole (CID 71519004) is 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole.
What is the SMILES notation for 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole?
The canonical SMILES for 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole is CCS(=O)(=O)c1ccc2nc(Oc3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole?
The InChIKey is PGEASJYTOKYMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c1-2-26(22,23)12-7-8-13-14(9-12)21-15(20-13)24-10-3-5-11(6-4-10)25-16(17,18)19/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole?
6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole has a molecular weight of 386.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole is sourced from PubChem (CID 71519004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).