[(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid

C17H16BClN2O7S — CID 156806074

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid
SMILESO=[N+]([O-])c1cc(Cl)cc(CS(=O)(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)c1
InChIInChI=1S/C17H16BClN2O7S/c19-13-5-11(6-14(8-13)21(24)25)10-29(26,27)20-17(18(22)23)7-12-9-28-16-4-2-1-3-15(12)16/h1-6,8-9,17,20,22-23H,7,10H2/t17-/m0/s1
InChIKeyZHNWVILJCVXLPX-KRWDZBQOSA-N
MW438.65 g/mol
LogP2.04
Rot. Bonds8

About [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid (PubChem CID 156806074) has the molecular formula C17H16BClN2O7S and a molecular weight of 438.65 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid
PubChem CID156806074
Molecular FormulaC17H16BClN2O7S
Molecular Weight438.65 g/mol
Exact Mass438.05
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid
SMILESO=[N+]([O-])c1cc(Cl)cc(CS(=O)(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)c1
InChIInChI=1S/C17H16BClN2O7S/c19-13-5-11(6-14(8-13)21(24)25)10-29(26,27)20-17(18(22)23)7-12-9-28-16-4-2-1-3-15(12)16/h1-6,8-9,17,20,22-23H,7,10H2/t17-/m0/s1
InChIKeyZHNWVILJCVXLPX-KRWDZBQOSA-N
XLogP2.04
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid
CID 156806104
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid
CID 156806218
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
CID 156776837
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277
N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
CID 107334592
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
1-benzofuran-3-ylmethanesulfonic acid
CID 18415250

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid (CID 156806074) is [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid is O=[N+]([O-])c1cc(Cl)cc(CS(=O)(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)c1.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid?
The InChIKey is ZHNWVILJCVXLPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16BClN2O7S/c19-13-5-11(6-14(8-13)21(24)25)10-29(26,27)20-17(18(22)23)7-12-9-28-16-4-2-1-3-15(12)16/h1-6,8-9,17,20,22-23H,7,10H2/t17-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid has a molecular weight of 438.65 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid is sourced from PubChem (CID 156806074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).