(4-piperidin-3-ylsulfonylphenyl)boronic acid

C11H16BNO4S — CID 90455333

IUPAC(4-piperidin-3-ylsulfonylphenyl)boronic acid
SMILESO=S(=O)(c1ccc(B(O)O)cc1)C1CCCNC1
InChIInChI=1S/C11H16BNO4S/c14-12(15)9-3-5-10(6-4-9)18(16,17)11-2-1-7-13-8-11/h3-6,11,13-15H,1-2,7-8H2
InChIKeyOKDJFRMRHDVVTQ-UHFFFAOYSA-N
MW269.13 g/mol
LogP-1.11
Rot. Bonds3

About (4-piperidin-3-ylsulfonylphenyl)boronic acid

(4-piperidin-3-ylsulfonylphenyl)boronic acid (PubChem CID 90455333) has the molecular formula C11H16BNO4S and a molecular weight of 269.13 g/mol. Its IUPAC name is (4-piperidin-3-ylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name(4-piperidin-3-ylsulfonylphenyl)boronic acid
PubChem CID90455333
Molecular FormulaC11H16BNO4S
Molecular Weight269.13 g/mol
Exact Mass269.09
IUPAC Name(4-piperidin-3-ylsulfonylphenyl)boronic acid
SMILESO=S(=O)(c1ccc(B(O)O)cc1)C1CCCNC1
InChIInChI=1S/C11H16BNO4S/c14-12(15)9-3-5-10(6-4-9)18(16,17)11-2-1-7-13-8-11/h3-6,11,13-15H,1-2,7-8H2
InChIKeyOKDJFRMRHDVVTQ-UHFFFAOYSA-N
XLogP-1.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonyl)piperidine;ethane
CID 142376077
3-(4-cyclopropylsulfonylphenyl)piperidine
CID 117417990
(3R)-3-(4-methylphenyl)sulfonylpyrrolidine
CID 7016814
2-ethyl-2-(4-piperidin-3-ylsulfonylphenoxy)butan-1-amine
CID 70495725
2-piperidin-3-ylsulfonylpyrimidine
CID 71645525
3-(4-ethoxyphenyl)sulfonylpyrrolidine
CID 82299275
3-chloro-6-[(3R)-piperidin-3-yl]sulfonylpyridazine
CID 97163638
3-methyl-6-[(3S)-piperidin-3-yl]sulfonylpyridazine
CID 97162930
2-bromo-6-[(3S)-piperidin-3-yl]sulfonylpyridine
CID 97178191
5-fluoro-2-piperidin-3-ylsulfonylpyrimidine;hydrochloride
CID 71643530
5-chloro-2-piperidin-3-ylsulfonylpyrimidine;hydrochloride
CID 71640088
3-(4-cyclohexylsulfonylphenyl)azetidine
CID 162745912

Frequently Asked Questions

What is the IUPAC name of (4-piperidin-3-ylsulfonylphenyl)boronic acid?
The IUPAC name of (4-piperidin-3-ylsulfonylphenyl)boronic acid (CID 90455333) is (4-piperidin-3-ylsulfonylphenyl)boronic acid.
What is the SMILES notation for (4-piperidin-3-ylsulfonylphenyl)boronic acid?
The canonical SMILES for (4-piperidin-3-ylsulfonylphenyl)boronic acid is O=S(=O)(c1ccc(B(O)O)cc1)C1CCCNC1.
What is the InChIKey of (4-piperidin-3-ylsulfonylphenyl)boronic acid?
The InChIKey is OKDJFRMRHDVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO4S/c14-12(15)9-3-5-10(6-4-9)18(16,17)11-2-1-7-13-8-11/h3-6,11,13-15H,1-2,7-8H2.
What are the key properties of (4-piperidin-3-ylsulfonylphenyl)boronic acid?
(4-piperidin-3-ylsulfonylphenyl)boronic acid has a molecular weight of 269.13 g/mol, XLogP of -1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperidin-3-ylsulfonylphenyl)boronic acid is sourced from PubChem (CID 90455333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).