4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H35FN2O6S — CID 142799976

About 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 142799976) has the molecular formula C33H35FN2O6S and a molecular weight of 606.72 g/mol. Its IUPAC name is 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 142799976
• Molecular Formula: C33H35FN2O6S
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.22
• IUPAC Name: 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(C3CC3)c(N(CCOCCCc3cccc(C(C)=O)c3)S(C)(=O)=O)c12
• InChI: InChI=1S/C33H35FN2O6S/c1-21(37)25-8-4-6-22(20-25)7-5-18-41-19-17-36(43(3,39)40)31-27(23-9-10-23)15-16-28-29(31)30(33(38)35-2)32(42-28)24-11-13-26(34)14-12-24/h4,6,8,11-16,20,23H,5,7,9-10,17-19H2,1-3H3,(H,35,38)
• InChIKey: OIMUPLYTTGKDCR-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 142799976) is 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(C3CC3)c(N(CCOCCCc3cccc(C(C)=O)c3)S(C)(=O)=O)c12.

What is the InChIKey of 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is OIMUPLYTTGKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O6S/c1-21(37)25-8-4-6-22(20-25)7-5-18-41-19-17-36(43(3,39)40)31-27(23-9-10-23)15-16-28-29(31)30(33(38)35-2)32(42-28)24-11-13-26(34)14-12-24/h4,6,8,11-16,20,23H,5,7,9-10,17-19H2,1-3H3,(H,35,38).

What are the key properties of 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(3-acetylphenyl)propoxy]ethyl-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 142799976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).