[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid

C22H24BNO7S — CID 156806218

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid
SMILESO=S(=O)(Cc1ccc2c(c1)COC21CCOC1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C22H24BNO7S/c25-23(26)21(10-16-11-30-20-4-2-1-3-18(16)20)24-32(27,28)13-15-5-6-19-17(9-15)12-31-22(19)7-8-29-14-22/h1-6,9,11,21,24-26H,7-8,10,12-14H2/t21-,22?/m0/s1
InChIKeyNJLCLCIWLWPATB-HMTLIYDFSA-N
MW457.31 g/mol
LogP1.62
Rot. Bonds7

About [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid (PubChem CID 156806218) has the molecular formula C22H24BNO7S and a molecular weight of 457.31 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid
PubChem CID156806218
Molecular FormulaC22H24BNO7S
Molecular Weight457.31 g/mol
Exact Mass457.14
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid
SMILESO=S(=O)(Cc1ccc2c(c1)COC21CCOC1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C22H24BNO7S/c25-23(26)21(10-16-11-30-20-4-2-1-3-18(16)20)24-32(27,28)13-15-5-6-19-17(9-15)12-31-22(19)7-8-29-14-22/h1-6,9,11,21,24-26H,7-8,10,12-14H2/t21-,22?/m0/s1
InChIKeyNJLCLCIWLWPATB-HMTLIYDFSA-N
XLogP1.62
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(1-benzofuran-3-yl)-1-[(3-chloro-5-nitrophenyl)methylsulfonylamino]ethyl]boronic acid
CID 156806074
[(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-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
CID 175836656
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360912
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 166523939
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,3-dihydrochromene-4,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360965
[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
CID 156776837
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[(1R)-2-(1-benzofuran-3-yl)-1-(3,4-dihydro-2H-chromen-7-ylmethoxycarbonylamino)ethyl]boronic acid
CID 175305623
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid (CID 156806218) is [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid is O=S(=O)(Cc1ccc2c(c1)COC21CCOC1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid?
The InChIKey is NJLCLCIWLWPATB-HMTLIYDFSA-N. The full InChI is InChI=1S/C22H24BNO7S/c25-23(26)21(10-16-11-30-20-4-2-1-3-18(16)20)24-32(27,28)13-15-5-6-19-17(9-15)12-31-22(19)7-8-29-14-22/h1-6,9,11,21,24-26H,7-8,10,12-14H2/t21-,22?/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid has a molecular weight of 457.31 g/mol, XLogP of 1.62, 7 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-(spiro[3H-2-benzofuran-1,3'-oxolane]-5-ylmethylsulfonylamino)ethyl]boronic acid is sourced from PubChem (CID 156806218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).