[5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid

C14H20BNO5S — CID 70827711

IUPAC[5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid
SMILESCS(=O)(=O)N1CCC(c2ccc3c(c2)CC(B(O)O)O3)CC1
InChIInChI=1S/C14H20BNO5S/c1-22(19,20)16-6-4-10(5-7-16)11-2-3-13-12(8-11)9-14(21-13)15(17)18/h2-3,8,10,14,17-18H,4-7,9H2,1H3
InChIKeyNAWRZMJPCRTRLI-UHFFFAOYSA-N
MW325.20 g/mol
LogP0.14
Rot. Bonds3

About [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid

[5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid (PubChem CID 70827711) has the molecular formula C14H20BNO5S and a molecular weight of 325.20 g/mol. Its IUPAC name is [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid
PubChem CID70827711
Molecular FormulaC14H20BNO5S
Molecular Weight325.20 g/mol
Exact Mass325.12
IUPAC Name[5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid
SMILESCS(=O)(=O)N1CCC(c2ccc3c(c2)CC(B(O)O)O3)CC1
InChIInChI=1S/C14H20BNO5S/c1-22(19,20)16-6-4-10(5-7-16)11-2-3-13-12(8-11)9-14(21-13)15(17)18/h2-3,8,10,14,17-18H,4-7,9H2,1H3
InChIKeyNAWRZMJPCRTRLI-UHFFFAOYSA-N
XLogP0.14
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid?
The IUPAC name of [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid (CID 70827711) is [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid.
What is the SMILES notation for [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid?
The canonical SMILES for [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid is CS(=O)(=O)N1CCC(c2ccc3c(c2)CC(B(O)O)O3)CC1.
What is the InChIKey of [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid?
The InChIKey is NAWRZMJPCRTRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO5S/c1-22(19,20)16-6-4-10(5-7-16)11-2-3-13-12(8-11)9-14(21-13)15(17)18/h2-3,8,10,14,17-18H,4-7,9H2,1H3.
What are the key properties of [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid?
[5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid has a molecular weight of 325.20 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]boronic acid is sourced from PubChem (CID 70827711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).