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

C28H23F2N3O8S — CID 71258696

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

methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate (PubChem CID 71258696) has the molecular formula C28H23F2N3O8S and a molecular weight of 599.57 g/mol. Its IUPAC name is methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate
• PubChem CID: 71258696
• Molecular Formula: C28H23F2N3O8S
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.12
• IUPAC Name: methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)Nc3cc(F)c([N+](=O)[O-])c(C(=O)OC)c3)c(C3CC3)cc12
• InChI: InChI=1S/C28H23F2N3O8S/c1-31-27(34)24-20-12-19(14-3-4-14)16(9-23(20)41-26(24)15-5-7-17(29)8-6-15)13-42(38,39)32-18-10-21(28(35)40-2)25(33(36)37)22(30)11-18/h5-12,14,32H,3-4,13H2,1-2H3,(H,31,34)
• InChIKey: IOPBALSZTYFBGE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 157.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate?

The IUPAC name of methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate (CID 71258696) is methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate.

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

The canonical SMILES for methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)Nc3cc(F)c([N+](=O)[O-])c(C(=O)OC)c3)c(C3CC3)cc12.

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

The InChIKey is IOPBALSZTYFBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O8S/c1-31-27(34)24-20-12-19(14-3-4-14)16(9-23(20)41-26(24)15-5-7-17(29)8-6-15)13-42(38,39)32-18-10-21(28(35)40-2)25(33(36)37)22(30)11-18/h5-12,14,32H,3-4,13H2,1-2H3,(H,31,34).

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

methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate has a molecular weight of 599.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 71258696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).