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

C34H37FN2O7S — CID 122573334

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

methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate (PubChem CID 122573334) has the molecular formula C34H37FN2O7S and a molecular weight of 636.74 g/mol. Its IUPAC name is methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate
• PubChem CID: 122573334
• Molecular Formula: C34H37FN2O7S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.23
• IUPAC Name: methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCCCOCCc3ccc(C(=O)OC)cc3)c(C3CC3)cc12
• InChI: InChI=1S/C34H37FN2O7S/c1-36-33(38)31-29-20-28(23-9-10-23)26(19-30(29)44-32(31)24-11-13-27(35)14-12-24)21-45(40,41)37-16-3-4-17-43-18-15-22-5-7-25(8-6-22)34(39)42-2/h5-8,11-14,19-20,23,37H,3-4,9-10,15-18,21H2,1-2H3,(H,36,38)
• InChIKey: GCLKJBOJGGBGFG-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 123.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate (CID 122573334) is methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate.

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

The canonical SMILES for methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCCCCOCCc3ccc(C(=O)OC)cc3)c(C3CC3)cc12.

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

The InChIKey is GCLKJBOJGGBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O7S/c1-36-33(38)31-29-20-28(23-9-10-23)26(19-30(29)44-32(31)24-11-13-27(35)14-12-24)21-45(40,41)37-16-3-4-17-43-18-15-22-5-7-25(8-6-22)34(39)42-2/h5-8,11-14,19-20,23,37H,3-4,9-10,15-18,21H2,1-2H3,(H,36,38).

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

methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate has a molecular weight of 636.74 g/mol, XLogP of 5.72, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]butoxy]ethyl]benzoate is sourced from PubChem (CID 122573334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).