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

C24H30N2O6S — CID 138732673

IUPAC3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C4CCOCC4)cccc32)ccc1OC
InChIInChI=1S/C24H30N2O6S/c1-4-32-22-14-17(8-9-21(22)30-2)20(15-33(3,28)29)26-19-7-5-6-18(23(19)25-24(26)27)16-10-12-31-13-11-16/h5-9,14,16,20H,4,10-13,15H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyGMQLKWSOERIVJU-FQEVSTJZSA-N
MW474.58 g/mol
LogP3.26
Rot. Bonds8

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

3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one (PubChem CID 138732673) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one
PubChem CID138732673
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one
SMILESCCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C4CCOCC4)cccc32)ccc1OC
InChIInChI=1S/C24H30N2O6S/c1-4-32-22-14-17(8-9-21(22)30-2)20(15-33(3,28)29)26-19-7-5-6-18(23(19)25-24(26)27)16-10-12-31-13-11-16/h5-9,14,16,20H,4,10-13,15H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyGMQLKWSOERIVJU-FQEVSTJZSA-N
XLogP3.26
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one (CID 138732673) is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one is CCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3c(C4CCOCC4)cccc32)ccc1OC.
What is the InChIKey of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one?
The InChIKey is GMQLKWSOERIVJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-4-32-22-14-17(8-9-21(22)30-2)20(15-33(3,28)29)26-19-7-5-6-18(23(19)25-24(26)27)16-10-12-31-13-11-16/h5-9,14,16,20H,4,10-13,15H2,1-3H3,(H,25,27)/t20-/m0/s1.
What are the key properties of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one?
3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one has a molecular weight of 474.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-(oxan-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 138732673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).