5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C26H20F2N3O6S- — CID 71258762

About 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258762) has the molecular formula C26H20F2N3O6S- and a molecular weight of 540.52 g/mol. Its IUPAC name is 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 71258762
• Molecular Formula: C26H20F2N3O6S-
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.10
• IUPAC Name: 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc([N+](=O)[O-])c(F)c3)S(=O)[O-])c(C3CC3)cc12
• InChI: InChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)22(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30(38(35)36)13-14-2-9-21(31(33)34)20(28)10-14/h2,5-12,15H,3-4,13H2,1H3,(H,29,32)(H,35,36)/p-1
• InChIKey: HQMJHESYMSAZCZ-UHFFFAOYSA-M
• XLogP: 5.32
• TPSA: 128.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 71258762) is 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

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

The canonical SMILES for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc([N+](=O)[O-])c(F)c3)S(=O)[O-])c(C3CC3)cc12.

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

The InChIKey is HQMJHESYMSAZCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21F2N3O6S/c1-29-26(32)24-19-11-18(15-3-4-15)22(12-23(19)37-25(24)16-5-7-17(27)8-6-16)30(38(35)36)13-14-2-9-21(31(33)34)20(28)10-14/h2,5-12,15H,3-4,13H2,1H3,(H,29,32)(H,35,36)/p-1.

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

5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 540.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).