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

C25H25FN2O5S — CID 138735583

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

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one (PubChem CID 138735583) 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]-6-(3-fluorophenyl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
• PubChem CID: 138735583
• Molecular Formula: C25H25FN2O5S
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.15
• IUPAC Name: 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(F)c4)ccc32)ccc1OC
• InChI: InChI=1S/C25H25FN2O5S/c1-4-33-24-14-18(9-11-23(24)32-2)22(15-34(3,30)31)28-21-10-8-17(13-20(21)27-25(28)29)16-6-5-7-19(26)12-16/h5-14,22H,4,15H2,1-3H3,(H,27,29)/t22-/m1/s1
• InChIKey: GVGCAFWTJYVXEC-JOCHJYFZSA-N
• XLogP: 4.18
• 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	484.55
LogP ≤ 5	4.18
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-(3-fluorophenyl)-1H-benzimidazol-2-one?

The IUPAC name of 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one (CID 138735583) is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one.

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

The canonical SMILES for 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-fluorophenyl)-1H-benzimidazol-2-one is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4cccc(F)c4)ccc32)ccc1OC.

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

The InChIKey is GVGCAFWTJYVXEC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-4-33-24-14-18(9-11-23(24)32-2)22(15-34(3,30)31)28-21-10-8-17(13-20(21)27-25(28)29)16-6-5-7-19(26)12-16/h5-14,22H,4,15H2,1-3H3,(H,27,29)/t22-/m1/s1.

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

3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(3-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]-6-(3-fluorophenyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 138735583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).