6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one

C19H21BrN2O5S — CID 138733638

IUPAC6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(Br)ccc32)ccc1OC
InChIInChI=1S/C19H21BrN2O5S/c1-4-27-18-9-12(5-8-17(18)26-2)16(11-28(3,24)25)22-15-7-6-13(20)10-14(15)21-19(22)23/h5-10,16H,4,11H2,1-3H3,(H,21,23)
InChIKeyWHLJYQOKHQCYCP-UHFFFAOYSA-N
MW469.36 g/mol
LogP3.13
Rot. Bonds7

About 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one

6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one (PubChem CID 138733638) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
PubChem CID138733638
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
SMILESCCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(Br)ccc32)ccc1OC
InChIInChI=1S/C19H21BrN2O5S/c1-4-27-18-9-12(5-8-17(18)26-2)16(11-28(3,24)25)22-15-7-6-13(20)10-14(15)21-19(22)23/h5-10,16H,4,11H2,1-3H3,(H,21,23)
InChIKeyWHLJYQOKHQCYCP-UHFFFAOYSA-N
XLogP3.13
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
CID 138735583
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138733283
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one
CID 139306067
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-one
CID 138734032
6-[3-(dimethylamino)pyrazin-2-yl]-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733247
5-bromo-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 138735189
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
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138734019
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-hydroxyphenyl)-1H-benzimidazol-2-one
CID 142292004
methyl 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 138710455

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one (CID 138733638) is 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one is CCOc1cc(C(CS(C)(=O)=O)n2c(=O)[nH]c3cc(Br)ccc32)ccc1OC.
What is the InChIKey of 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
The InChIKey is WHLJYQOKHQCYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-4-27-18-9-12(5-8-17(18)26-2)16(11-28(3,24)25)22-15-7-6-13(20)10-14(15)21-19(22)23/h5-10,16H,4,11H2,1-3H3,(H,21,23).
What are the key properties of 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one?
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one has a molecular weight of 469.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 138733638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).