2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile

C27H26FN3O5S — CID 138735333

IUPAC2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4ccccc4F)ccc32)ccc1OC
InChIInChI=1S/C27H26FN3O5S/c1-4-36-26-16-19(10-12-25(26)35-2)24(17-37(3,33)34)31-22-11-9-18(20-7-5-6-8-21(20)28)15-23(22)30(14-13-29)27(31)32/h5-12,15-16,24H,4,14,17H2,1-3H3/t24-/m1/s1
InChIKeyZUYPDSLCBVJNFE-XMMPIXPASA-N
MW523.59 g/mol
LogP4.17
Rot. Bonds9

About 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile

2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile (PubChem CID 138735333) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile
PubChem CID138735333
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC Name2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4ccccc4F)ccc32)ccc1OC
InChIInChI=1S/C27H26FN3O5S/c1-4-36-26-16-19(10-12-25(26)35-2)24(17-37(3,33)34)31-22-11-9-18(20-7-5-6-8-21(20)28)15-23(22)30(14-13-29)27(31)32/h5-12,15-16,24H,4,14,17H2,1-3H3/t24-/m1/s1
InChIKeyZUYPDSLCBVJNFE-XMMPIXPASA-N
XLogP4.17
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-1-propan-2-ylimidazo[4,5-b]pyridin-2-one
CID 138710133
5-chloro-3-(2,2-difluoroethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one
CID 139306164
N-[1-[3-[2-[3-[3-(cyanomethyl)-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazol-5-yl]-2-fluorophenyl]ethoxy]-4-methoxyphenyl]-2-methylsulfonylethyl]-N-[2-[cyanomethyl(methyl)amino]-4-fluorophenyl]formamide
CID 155371637
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 138710157
3-(2,2-difluoroethyl)-5-ethenyl-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzimidazol-2-one;ethane
CID 142292106
5-bromo-1-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(2-methylsulfonylethyl)benzimidazol-2-one
CID 138735189
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138733283
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 158399792
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
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 138734072

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile (CID 138735333) is 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4ccccc4F)ccc32)ccc1OC.
What is the InChIKey of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile?
The InChIKey is ZUYPDSLCBVJNFE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-4-36-26-16-19(10-12-25(26)35-2)24(17-37(3,33)34)31-22-11-9-18(20-7-5-6-8-21(20)28)15-23(22)30(14-13-29)27(31)32/h5-12,15-16,24H,4,14,17H2,1-3H3/t24-/m1/s1.
What are the key properties of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile?
2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile has a molecular weight of 523.59 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxobenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 138735333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).