methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate

C29H26FN3O8S — CID 71258760

About methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate

methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate (PubChem CID 71258760) has the molecular formula C29H26FN3O8S and a molecular weight of 595.61 g/mol. Its IUPAC name is methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate
• PubChem CID: 71258760
• Molecular Formula: C29H26FN3O8S
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.14
• IUPAC Name: methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc([N+](=O)[O-])c(CC(=O)OC)c3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C29H26FN3O8S/c1-31-29(35)27-22-14-21(16-4-5-16)24(15-25(22)41-28(27)17-6-8-19(30)9-7-17)32(42(3,38)39)20-10-11-23(33(36)37)18(12-20)13-26(34)40-2/h6-12,14-16H,4-5,13H2,1-3H3,(H,31,35)
• InChIKey: UWNLINFRPQVNMK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 149.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate (CID 71258760) is methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate.

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

The canonical SMILES for methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(c3ccc([N+](=O)[O-])c(CC(=O)OC)c3)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is UWNLINFRPQVNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O8S/c1-31-29(35)27-22-14-21(16-4-5-16)24(15-25(22)41-28(27)17-6-8-19(30)9-7-17)32(42(3,38)39)20-10-11-23(33(36)37)18(12-20)13-26(34)40-2/h6-12,14-16H,4-5,13H2,1-3H3,(H,31,35).

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

methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate has a molecular weight of 595.61 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-nitrophenyl]acetate is sourced from PubChem (CID 71258760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).