[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid

C22H26BNO6S — CID 156806104

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid
SMILESO=S(=O)(Cc1ccccc1C1CCCCO1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C22H26BNO6S/c25-23(26)22(13-17-14-30-21-10-4-3-9-19(17)21)24-31(27,28)15-16-7-1-2-8-18(16)20-11-5-6-12-29-20/h1-4,7-10,14,20,22,24-26H,5-6,11-13,15H2/t20?,22-/m0/s1
InChIKeySQFCCKLBWPMVSD-IAXKEJLGSA-N
MW443.33 g/mol
LogP2.72
Rot. Bonds8

About [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid (PubChem CID 156806104) has the molecular formula C22H26BNO6S and a molecular weight of 443.33 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid
PubChem CID156806104
Molecular FormulaC22H26BNO6S
Molecular Weight443.33 g/mol
Exact Mass443.16
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid
SMILESO=S(=O)(Cc1ccccc1C1CCCCO1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C22H26BNO6S/c25-23(26)22(13-17-14-30-21-10-4-3-9-19(17)21)24-31(27,28)15-16-7-1-2-8-18(16)20-11-5-6-12-29-20/h1-4,7-10,14,20,22,24-26H,5-6,11-13,15H2/t20?,22-/m0/s1
InChIKeySQFCCKLBWPMVSD-IAXKEJLGSA-N
XLogP2.72
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide
CID 156806248
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
CID 156776837
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[(1R)-2-(1-benzofuran-3-yl)-1-(5-oxaspiro[3.4]octane-2-carbonylamino)ethyl]boronic acid
CID 175836656
[2-(oxolan-2-yl)phenyl]methanol
CID 156806092
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596399
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid (CID 156806104) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid is O=S(=O)(Cc1ccccc1C1CCCCO1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid?
The InChIKey is SQFCCKLBWPMVSD-IAXKEJLGSA-N. The full InChI is InChI=1S/C22H26BNO6S/c25-23(26)22(13-17-14-30-21-10-4-3-9-19(17)21)24-31(27,28)15-16-7-1-2-8-18(16)20-11-5-6-12-29-20/h1-4,7-10,14,20,22,24-26H,5-6,11-13,15H2/t20?,22-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid has a molecular weight of 443.33 g/mol, XLogP of 2.72, 8 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-[[2-(oxan-2-yl)phenyl]methylsulfonylamino]ethyl]boronic acid is sourced from PubChem (CID 156806104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).