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

C28H25BClF3N2O6S — CID 67352852

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

[4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 67352852) has the molecular formula C28H25BClF3N2O6S and a molecular weight of 620.84 g/mol. Its IUPAC name is [4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 67352852
• Molecular Formula: C28H25BClF3N2O6S
• Molecular Weight: 620.84 g/mol
• Exact Mass: 620.12
• IUPAC Name: [4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid
• SMILES: CNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(CS(=O)(=O)NCc3ccc(B(O)O)c(C(F)(F)F)c3)c(C3CC3)cc12
• InChI: InChI=1S/C28H25BClF3N2O6S/c1-34-27(36)25-21-12-20(16-3-4-16)18(11-24(21)41-26(25)17-5-7-19(30)8-6-17)14-42(39,40)35-13-15-2-9-23(29(37)38)22(10-15)28(31,32)33/h2,5-12,16,35,37-38H,3-4,13-14H2,1H3,(H,34,36)
• InChIKey: OVXWWRQYZOOHAU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.84
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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]methyl]-2-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of [4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid (CID 67352852) is [4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid.

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

The canonical SMILES for [4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid is CNC(=O)c1c(-c2ccc(Cl)cc2)oc2cc(CS(=O)(=O)NCc3ccc(B(O)O)c(C(F)(F)F)c3)c(C3CC3)cc12.

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

The InChIKey is OVXWWRQYZOOHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BClF3N2O6S/c1-34-27(36)25-21-12-20(16-3-4-16)18(11-24(21)41-26(25)17-5-7-19(30)8-6-17)14-42(39,40)35-13-15-2-9-23(29(37)38)22(10-15)28(31,32)33/h2,5-12,16,35,37-38H,3-4,13-14H2,1H3,(H,34,36).

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

[4-[[[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]methyl]-2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 620.84 g/mol, XLogP of 4.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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]methyl]-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 67352852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).