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

C28H32N2O5S — CID 139306067

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

3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one (PubChem CID 139306067) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one
• PubChem CID: 139306067
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one
• SMILES: CCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)ccc32)ccc1OC
• InChI: InChI=1S/C28H32N2O5S/c1-6-35-27-16-20(12-14-26(27)34-4)25(17-36(5,32)33)30-24-13-11-19(15-23(24)29-28(30)31)22-10-8-7-9-21(22)18(2)3/h7-16,18,25H,6,17H2,1-5H3,(H,29,31)/t25-/m0/s1
• InChIKey: ZXJCCPOALNZPDZ-VWLOTQADSA-N
• XLogP: 5.16
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one?

The IUPAC name of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one (CID 139306067) is 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one?

The canonical SMILES for 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one is CCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)ccc32)ccc1OC.

What is the InChIKey of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one?

The InChIKey is ZXJCCPOALNZPDZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-6-35-27-16-20(12-14-26(27)34-4)25(17-36(5,32)33)30-24-13-11-19(15-23(24)29-28(30)31)22-10-8-7-9-21(22)18(2)3/h7-16,18,25H,6,17H2,1-5H3,(H,29,31)/t25-/m0/s1.

What are the key properties of 3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one?

3-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one has a molecular weight of 508.64 g/mol, XLogP of 5.16, 9 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]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 139306067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).