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

C35H39FN2O9S — CID 153410553

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

ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 153410553) has the molecular formula C35H39FN2O9S and a molecular weight of 682.77 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate
• PubChem CID: 153410553
• Molecular Formula: C35H39FN2O9S
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.24
• IUPAC Name: ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate
• SMILES: CCOC(=O)c1ccccc1OCCOCCOCCNS(=O)(=O)Cc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CC1
• InChI: InChI=1S/C35H39FN2O9S/c1-3-45-35(40)27-6-4-5-7-30(27)46-19-18-44-17-16-43-15-14-38-48(41,42)22-25-20-31-29(21-28(25)23-8-9-23)32(34(39)37-2)33(47-31)24-10-12-26(36)13-11-24/h4-7,10-13,20-21,23,38H,3,8-9,14-19,22H2,1-2H3,(H,37,39)
• InChIKey: ARRVWYWAFIAXBA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 142.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate (CID 153410553) is ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate.

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

The canonical SMILES for ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate is CCOC(=O)c1ccccc1OCCOCCOCCNS(=O)(=O)Cc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CC1.

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

The InChIKey is ARRVWYWAFIAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O9S/c1-3-45-35(40)27-6-4-5-7-30(27)46-19-18-44-17-16-43-15-14-38-48(41,42)22-25-20-31-29(21-28(25)23-8-9-23)32(34(39)37-2)33(47-31)24-10-12-26(36)13-11-24/h4-7,10-13,20-21,23,38H,3,8-9,14-19,22H2,1-2H3,(H,37,39).

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

ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 682.77 g/mol, XLogP of 5.18, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 153410553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).