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

C28H27BClFN2O6S — CID 67354757

IUPAC[4-[[2-[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
SMILESB(C1=C(C=C(C=C1)CNS(=O)(=O)CCC2=CC3=C(C=C2C4CC4)C(=C(O3)C5=CC=C(C=C5)Cl)C(=O)NC)F)(O)O
InChIInChI=1S/C28H27BClFN2O6S/c1-32-28(34)26-22-14-21(17-3-4-17)19(13-25(22)39-27(26)18-5-7-20(30)8-6-18)10-11-40(37,38)33-15-16-2-9-23(29(35)36)24(31)12-16/h2,5-9,12-14,17,33,35-36H,3-4,10-11,15H2,1H3,(H,32,34)
InChIKeyAQLSGIOPSDGKHS-UHFFFAOYSA-N
MW584.90 g/mol
LogP—
Rot. Bonds10

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

[4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid (PubChem CID 67354757) has the molecular formula C28H27BClFN2O6S and a molecular weight of 584.90 g/mol. Its IUPAC name is [4-[[2-[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
PubChem CID67354757
Molecular FormulaC28H27BClFN2O6S
Molecular Weight584.90 g/mol
Exact Mass584.14
IUPAC Name[4-[[2-[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid
SMILESB(C1=C(C=C(C=C1)CNS(=O)(=O)CCC2=CC3=C(C=C2C4CC4)C(=C(O3)C5=CC=C(C=C5)Cl)C(=O)NC)F)(O)O
InChIInChI=1S/C28H27BClFN2O6S/c1-32-28(34)26-22-14-21(17-3-4-17)19(13-25(22)39-27(26)18-5-7-20(30)8-6-18)10-11-40(37,38)33-15-16-2-9-23(29(35)36)24(31)12-16/h2,5-9,12-14,17,33,35-36H,3-4,10-11,15H2,1H3,(H,32,34)
InChIKeyAQLSGIOPSDGKHS-UHFFFAOYSA-N
XLogP—
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity976

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472532
2-(4-fluorophenyl)-N-methyl-5-[3-(2-methylsulfonylacetyl)phenyl]-1-benzofuran-3-carboxamide
CID 58472538
5-[3-[2-[1-(4-chlorophenyl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472622
5-[4-chloro-3-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472762
5-[3-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472933
5-[3-chloro-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472976
5-(3-(tert-Butylsulfonylcarbamoyl)phenyl)-2-(4-fluorophenyl)-N-methylbenzofuran-3-carboxamide
CID 59275189
5-[2-chloro-5-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275190
2-(4-Fluorophenyl)-N-methyl-5-(3-(methylsulfonylcarbamoyl)phenyl)benzofuran-3-carboxamide
CID 59275287
5-(4-chloro-3-(isobutylcarbamoyl)phenyl)-2-(4-fluorophenyl)-N-methylbenzofuran-3-carboxamide
CID 59275377
5-[4-(2-chlorophenyl)-3-(2-methylpropylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275422
Methyl 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methyl-2-methylsulfonyloxybenzoate
CID 59275551

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid (CID 67354757) is [4-[[2-[2-(4-chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid is B(C1=C(C=C(C=C1)CNS(=O)(=O)CCC2=CC3=C(C=C2C4CC4)C(=C(O3)C5=CC=C(C=C5)Cl)C(=O)NC)F)(O)O.
What is the InChIKey of [4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid?
The InChIKey is AQLSGIOPSDGKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BClFN2O6S/c1-32-28(34)26-22-14-21(17-3-4-17)19(13-25(22)39-27(26)18-5-7-20(30)8-6-18)10-11-40(37,38)33-15-16-2-9-23(29(35)36)24(31)12-16/h2,5-9,12-14,17,33,35-36H,3-4,10-11,15H2,1H3,(H,32,34).
What are the key properties of [4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid?
[4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid has a molecular weight of 584.90 g/mol, XLogP of not available, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-(4-Chlorophenyl)-5-cyclopropyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]ethylsulfonylamino]methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 67354757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).