[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 566.40 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: 566.40 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: B(C1=C(C=C(C=C1)CN(C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)C5CC5)S(=O)(=O)C)OC)(O)O
• 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: —
• TPSA: 138.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: 988

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 B(C1=C(C=C(C=C1)CN(C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)C5CC5)S(=O)(=O)C)OC)(O)O.

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 566.40 g/mol, XLogP of not available, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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).