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

C28H28BFN2O6S — CID 53372829

IUPAC[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(C)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H28BFN2O6S/c1-16-12-17(4-11-23(16)29(34)35)15-32(39(3,36)37)24-14-25-22(13-21(24)18-5-6-18)26(28(33)31-2)27(38-25)19-7-9-20(30)10-8-19/h4,7-14,18,34-35H,5-6,15H2,1-3H3,(H,31,33)
InChIKeyYEUDLCYEOQRBLX-UHFFFAOYSA-N
MW550.42 g/mol
LogP3.43
Rot. Bonds8

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

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid (PubChem CID 53372829) has the molecular formula C28H28BFN2O6S and a molecular weight of 550.42 g/mol. Its IUPAC name is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid
PubChem CID53372829
Molecular FormulaC28H28BFN2O6S
Molecular Weight550.42 g/mol
Exact Mass550.17
IUPAC Name[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(C)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C28H28BFN2O6S/c1-16-12-17(4-11-23(16)29(34)35)15-32(39(3,36)37)24-14-25-22(13-21(24)18-5-6-18)26(28(33)31-2)27(38-25)19-7-9-20(30)10-8-19/h4,7-14,18,34-35H,5-6,15H2,1-3H3,(H,31,33)
InChIKeyYEUDLCYEOQRBLX-UHFFFAOYSA-N
XLogP3.43
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid?
The IUPAC name of [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid (CID 53372829) is [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid?
The canonical SMILES for [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B(O)O)c(C)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-methylphenyl]boronic acid?
The InChIKey is YEUDLCYEOQRBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BFN2O6S/c1-16-12-17(4-11-23(16)29(34)35)15-32(39(3,36)37)24-14-25-22(13-21(24)18-5-6-18)26(28(33)31-2)27(38-25)19-7-9-20(30)10-8-19/h4,7-14,18,34-35H,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-methylphenyl]boronic acid?
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methylphenyl]boronic acid has a molecular weight of 550.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylphenyl]boronic acid is sourced from PubChem (CID 53372829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).