3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one

C25H25FN2O5S — CID 138734072

IUPAC3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccc(F)cc4)cccc32)ccc1OC
InChIInChI=1S/C25H25FN2O5S/c1-4-33-23-14-17(10-13-22(23)32-2)21(15-34(3,30)31)28-20-7-5-6-19(24(20)27-25(28)29)16-8-11-18(26)12-9-16/h5-14,21H,4,15H2,1-3H3,(H,27,29)/t21-/m1/s1
InChIKeyFNWNIYYEZRABTC-OAQYLSRUSA-N
MW484.55 g/mol
LogP4.18
Rot. Bonds8

About 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one (PubChem CID 138734072) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
PubChem CID138734072
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccc(F)cc4)cccc32)ccc1OC
InChIInChI=1S/C25H25FN2O5S/c1-4-33-23-14-17(10-13-22(23)32-2)21(15-34(3,30)31)28-20-7-5-6-19(24(20)27-25(28)29)16-8-11-18(26)12-9-16/h5-14,21H,4,15H2,1-3H3,(H,27,29)/t21-/m1/s1
InChIKeyFNWNIYYEZRABTC-OAQYLSRUSA-N
XLogP4.18
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(5-fluoropyrimidin-2-yl)-1H-benzimidazol-2-one
CID 139306714
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138734019
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-hydroxyphenyl)-1H-benzimidazol-2-one
CID 142292004
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]-7-(oxan-4-yl)-1H-benzimidazol-2-one
CID 138732673
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-(2,3-difluorophenyl)-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 138710382
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733638
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
CID 139306160

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one (CID 138734072) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccc(F)cc4)cccc32)ccc1OC.
What is the InChIKey of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one?
The InChIKey is FNWNIYYEZRABTC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-4-33-23-14-17(10-13-22(23)32-2)21(15-34(3,30)31)28-20-7-5-6-19(24(20)27-25(28)29)16-8-11-18(26)12-9-16/h5-14,21H,4,15H2,1-3H3,(H,27,29)/t21-/m1/s1.
What are the key properties of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one?
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one has a molecular weight of 484.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(4-fluorophenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 138734072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).