[4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid

C27H23BClN3O6S — CID 71263591

About [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid

[4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid (PubChem CID 71263591) has the molecular formula C27H23BClN3O6S and a molecular weight of 563.83 g/mol. Its IUPAC name is [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid
• PubChem CID: 71263591
• Molecular Formula: C27H23BClN3O6S
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.11
• IUPAC Name: [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid
• SMILES: CNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(c3ccc(B(O)O)c(C#N)c3)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C27H23BClN3O6S/c1-31-27(33)25-21-12-20(15-3-4-15)23(13-24(21)38-26(25)16-5-7-18(29)8-6-16)32(39(2,36)37)19-9-10-22(28(34)35)17(11-19)14-30/h5-13,15,34-35H,3-4H2,1-2H3,(H,31,33)
• InChIKey: GCGNWBLCMCJMDA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 143.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	3.64
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-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid?

The IUPAC name of [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid (CID 71263591) is [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid.

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

The canonical SMILES for [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid is CNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(N(c3ccc(B(O)O)c(C#N)c3)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is GCGNWBLCMCJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BClN3O6S/c1-31-27(33)25-21-12-20(15-3-4-15)23(13-24(21)38-26(25)16-5-7-18(29)8-6-16)32(39(2,36)37)19-9-10-22(28(34)35)17(11-19)14-30/h5-13,15,34-35H,3-4H2,1-2H3,(H,31,33).

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

[4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid has a molecular weight of 563.83 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]-2-cyanophenyl]boronic acid is sourced from PubChem (CID 71263591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).