5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one

C21H23ClF2N2O5S — CID 139306164

IUPAC5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(Cl)ccc32)ccc1OC
InChIInChI=1S/C21H23ClF2N2O5S/c1-4-31-19-9-13(5-8-18(19)30-2)17(12-32(3,28)29)26-15-7-6-14(22)10-16(15)25(21(26)27)11-20(23)24/h5-10,17,20H,4,11-12H2,1-3H3
InChIKeyCPXLOQCEHZUFRV-UHFFFAOYSA-N
MW488.94 g/mol
LogP3.76
Rot. Bonds9

About 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one

5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one (PubChem CID 139306164) has the molecular formula C21H23ClF2N2O5S and a molecular weight of 488.94 g/mol. Its IUPAC name is 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one
PubChem CID139306164
Molecular FormulaC21H23ClF2N2O5S
Molecular Weight488.94 g/mol
Exact Mass488.10
IUPAC Name5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(Cl)ccc32)ccc1OC
InChIInChI=1S/C21H23ClF2N2O5S/c1-4-31-19-9-13(5-8-18(19)30-2)17(12-32(3,28)29)26-15-7-6-14(22)10-16(15)25(21(26)27)11-20(23)24/h5-10,17,20H,4,11-12H2,1-3H3
InChIKeyCPXLOQCEHZUFRV-UHFFFAOYSA-N
XLogP3.76
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane
CID 142292106
6-chloro-1-(2,2-difluoroethyl)-3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
CID 138710055
6-chloro-1-(2,2-difluoroethyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]imidazo[4,5-b]pyridin-2-one
CID 138710150
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160
5-bromo-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 138735189
2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile
CID 138735333
3-(2,2-difluoroethyl)-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluorobenzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoro-3-(2,2,2-trifluoroethyl)benzimidazol-2-one;ethyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
CID 158608949
carbanide;5-chloro-3-cyclopropyl-1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;6-chloro-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one;tungsten
CID 159257081
4-amino-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-5-fluoroisoindole-1,3-dione
CID 146403099
ethyl 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1-methyl-2-oxobenzimidazole-5-carboxylate
CID 139305720
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
CID 138710133
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733638

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one?
The IUPAC name of 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one (CID 139306164) is 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)n(CC(F)F)c3cc(Cl)ccc32)ccc1OC.
What is the InChIKey of 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one?
The InChIKey is CPXLOQCEHZUFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N2O5S/c1-4-31-19-9-13(5-8-18(19)30-2)17(12-32(3,28)29)26-15-7-6-14(22)10-16(15)25(21(26)27)11-20(23)24/h5-10,17,20H,4,11-12H2,1-3H3.
What are the key properties of 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one?
5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one has a molecular weight of 488.94 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one is sourced from PubChem (CID 139306164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).