[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid

C15H15BN2O5S — CID 156776837

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
SMILESO=S(=O)(N[C@@H](Cc1coc2ccccc12)B(O)O)c1cccnc1
InChIInChI=1S/C15H15BN2O5S/c19-16(20)15(18-24(21,22)12-4-3-7-17-9-12)8-11-10-23-14-6-2-1-5-13(11)14/h1-7,9-10,15,18-20H,8H2/t15-/m0/s1
InChIKeyPXAAIWJEGPDUJV-HNNXBMFYSA-N
MW346.17 g/mol
LogP0.73
Rot. Bonds6

About [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid (PubChem CID 156776837) has the molecular formula C15H15BN2O5S and a molecular weight of 346.17 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
PubChem CID156776837
Molecular FormulaC15H15BN2O5S
Molecular Weight346.17 g/mol
Exact Mass346.08
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
SMILESO=S(=O)(N[C@@H](Cc1coc2ccccc12)B(O)O)c1cccnc1
InChIInChI=1S/C15H15BN2O5S/c19-16(20)15(18-24(21,22)12-4-3-7-17-9-12)8-11-10-23-14-6-2-1-5-13(11)14/h1-7,9-10,15,18-20H,8H2/t15-/m0/s1
InChIKeyPXAAIWJEGPDUJV-HNNXBMFYSA-N
XLogP0.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 50.73
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 [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid (CID 156776837) is [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid is O=S(=O)(N[C@@H](Cc1coc2ccccc12)B(O)O)c1cccnc1.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid?
The InChIKey is PXAAIWJEGPDUJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15BN2O5S/c19-16(20)15(18-24(21,22)12-4-3-7-17-9-12)8-11-10-23-14-6-2-1-5-13(11)14/h1-7,9-10,15,18-20H,8H2/t15-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid has a molecular weight of 346.17 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid is sourced from PubChem (CID 156776837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).