1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one

C27H29FN2O5S — CID 139306160

About 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one

1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one (PubChem CID 139306160) has the molecular formula C27H29FN2O5S and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
• PubChem CID: 139306160
• Molecular Formula: C27H29FN2O5S
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.18
• IUPAC Name: 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one
• SMILES: CCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)n(CC)c3cc(-c4ccccc4F)ccc32)ccc1OC
• InChI: InChI=1S/C27H29FN2O5S/c1-5-29-23-15-18(20-9-7-8-10-21(20)28)11-13-22(23)30(27(29)31)24(17-36(4,32)33)19-12-14-25(34-3)26(16-19)35-6-2/h7-16,24H,5-6,17H2,1-4H3/t24-/m0/s1
• InChIKey: DMTHBBBHXXGHLH-DEOSSOPVSA-N
• XLogP: 4.67
• TPSA: 79.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one?

The IUPAC name of 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one (CID 139306160) is 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one.

What is the SMILES notation for 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one?

The canonical SMILES for 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one is CCOc1cc([C@H](CS(C)(=O)=O)n2c(=O)n(CC)c3cc(-c4ccccc4F)ccc32)ccc1OC.

What is the InChIKey of 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one?

The InChIKey is DMTHBBBHXXGHLH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN2O5S/c1-5-29-23-15-18(20-9-7-8-10-21(20)28)11-13-22(23)30(27(29)31)24(17-36(4,32)33)19-12-14-25(34-3)26(16-19)35-6-2/h7-16,24H,5-6,17H2,1-4H3/t24-/m0/s1.

What are the key properties of 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one?

1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one has a molecular weight of 512.60 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-ethyl-5-(2-fluorophenyl)benzimidazol-2-one is sourced from PubChem (CID 139306160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).