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

C26H28N2O5S — CID 138734019

IUPAC3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4C)cccc32)ccc1OC
InChIInChI=1S/C26H28N2O5S/c1-5-33-24-15-18(13-14-23(24)32-3)22(16-34(4,30)31)28-21-12-8-11-20(25(21)27-26(28)29)19-10-7-6-9-17(19)2/h6-15,22H,5,16H2,1-4H3,(H,27,29)/t22-/m0/s1
InChIKeyLKMLWUGTQMRRSM-QFIPXVFZSA-N
MW480.59 g/mol
LogP4.35
Rot. Bonds8

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

3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one (PubChem CID 138734019) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one
PubChem CID138734019
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4C)cccc32)ccc1OC
InChIInChI=1S/C26H28N2O5S/c1-5-33-24-15-18(13-14-23(24)32-3)22(16-34(4,30)31)28-21-12-8-11-20(25(21)27-26(28)29)19-10-7-6-9-17(19)2/h6-15,22H,5,16H2,1-4H3,(H,27,29)/t22-/m0/s1
InChIKeyLKMLWUGTQMRRSM-QFIPXVFZSA-N
XLogP4.35
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-7-(4-fluorophenyl)-1H-benzimidazol-2-one
CID 138734072
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
CID 138733283
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-(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
6-bromo-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1H-benzimidazol-2-one
CID 138733638
3-[1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylsulfonylethyl]-7-methyl-6-(2-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 155802661
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
CID 138735583
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710644
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710064

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one (CID 138734019) is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one is CCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(-c4ccccc4C)cccc32)ccc1OC.
What is the InChIKey of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one?
The InChIKey is LKMLWUGTQMRRSM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-5-33-24-15-18(13-14-23(24)32-3)22(16-34(4,30)31)28-21-12-8-11-20(25(21)27-26(28)29)19-10-7-6-9-17(19)2/h6-15,22H,5,16H2,1-4H3,(H,27,29)/t22-/m0/s1.
What are the key properties of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one?
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one has a molecular weight of 480.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(2-methylphenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 138734019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).