2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid

C28H33FN2O9S — CID 122573446

About 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 122573446) has the molecular formula C28H33FN2O9S and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 122573446
• Molecular Formula: C28H33FN2O9S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C28H33FN2O9S/c1-30-28(34)26-22-15-21(18-3-4-18)23(16-24(22)40-27(26)19-5-7-20(29)8-6-19)31(41(2,35)36)9-10-37-11-12-38-13-14-39-17-25(32)33/h5-8,15-16,18H,3-4,9-14,17H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: WEFNYTDCDZJWRY-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 144.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid (CID 122573446) is 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is WEFNYTDCDZJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O9S/c1-30-28(34)26-22-15-21(18-3-4-18)23(16-24(22)40-27(26)19-5-7-20(29)8-6-19)31(41(2,35)36)9-10-37-11-12-38-13-14-39-17-25(32)33/h5-8,15-16,18H,3-4,9-14,17H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 592.64 g/mol, XLogP of 3.38, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 122573446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).