6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole

C21H12F6N2O3S — CID 155553715

IUPAC6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1cnc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C21H12F6N2O3S/c22-15-6-13(7-16(10-15)32-20(23)24)12-4-5-18-19(8-12)29(11-28-18)33(30,31)17-3-1-2-14(9-17)21(25,26)27/h1-11,20H
InChIKeyHIMPKQMARILZNL-UHFFFAOYSA-N
MW486.39 g/mol
LogP5.70
Rot. Bonds5

About 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole

6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole (PubChem CID 155553715) has the molecular formula C21H12F6N2O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole
PubChem CID155553715
Molecular FormulaC21H12F6N2O3S
Molecular Weight486.39 g/mol
Exact Mass486.05
IUPAC Name6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)n1cnc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIInChI=1S/C21H12F6N2O3S/c22-15-6-13(7-16(10-15)32-20(23)24)12-4-5-18-19(8-12)29(11-28-18)33(30,31)17-3-1-2-14(9-17)21(25,26)27/h1-11,20H
InChIKeyHIMPKQMARILZNL-UHFFFAOYSA-N
XLogP5.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole (CID 155553715) is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole is O=S(=O)(c1cccc(C(F)(F)F)c1)n1cnc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.
What is the InChIKey of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The InChIKey is HIMPKQMARILZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O3S/c22-15-6-13(7-16(10-15)32-20(23)24)12-4-5-18-19(8-12)29(11-28-18)33(30,31)17-3-1-2-14(9-17)21(25,26)27/h1-11,20H.
What are the key properties of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole has a molecular weight of 486.39 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 155553715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).