3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one

C26H28N2O5S — CID 138733283

About 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one (PubChem CID 138733283) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
• PubChem CID: 138733283
• Molecular Formula: C26H28N2O5S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.17
• IUPAC Name: 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C)ccc32)ccc1OC
• InChI: InChI=1S/C26H28N2O5S/c1-5-33-25-15-19(11-13-24(25)32-3)23(16-34(4,30)31)28-22-12-10-18(14-21(22)27-26(28)29)20-9-7-6-8-17(20)2/h6-15,23H,5,16H2,1-4H3,(H,27,29)/t23-/m1/s1
• InChIKey: ZDAXBRWNHNWKBO-HSZRJFAPSA-N
• XLogP: 4.35
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one (CID 138733283) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one.

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

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

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

The InChIKey is ZDAXBRWNHNWKBO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-5-33-25-15-19(11-13-24(25)32-3)23(16-34(4,30)31)28-22-12-10-18(14-21(22)27-26(28)29)20-9-7-6-8-17(20)2/h6-15,23H,5,16H2,1-4H3,(H,27,29)/t23-/m1/s1.

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

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(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-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-methylphenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 138733283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).