[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid

C28H28BFN2O7S — CID 53372828

About [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid (PubChem CID 53372828) has the molecular formula C28H28BFN2O7S and a molecular weight of 566.42 g/mol. Its IUPAC name is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
• PubChem CID: 53372828
• Molecular Formula: C28H28BFN2O7S
• Molecular Weight: 566.42 g/mol
• Exact Mass: 566.17
• IUPAC Name: [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(OC)c3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C28H28BFN2O7S/c1-31-28(33)26-21-13-20(17-5-6-17)23(14-24(21)39-27(26)18-7-9-19(30)10-8-18)32(40(3,36)37)15-16-4-11-22(29(34)35)25(12-16)38-2/h4,7-14,17,34-35H,5-6,15H2,1-3H3,(H,31,33)
• InChIKey: QUICSWKBQJXHTN-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid (CID 53372828) is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid.

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

The canonical SMILES for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(OC)c3)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is QUICSWKBQJXHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BFN2O7S/c1-31-28(33)26-21-13-20(17-5-6-17)23(14-24(21)39-27(26)18-7-9-19(30)10-8-18)32(40(3,36)37)15-16-4-11-22(29(34)35)25(12-16)38-2/h4,7-14,17,34-35H,5-6,15H2,1-3H3,(H,31,33).

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

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid has a molecular weight of 566.42 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 53372828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).