[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid

C17H20BNO4S — CID 58343660

IUPAC[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid
SMILESO=S(=O)(c1ccccc1)N1CCC(c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C17H20BNO4S/c20-18(21)16-8-6-14(7-9-16)15-10-12-19(13-11-15)24(22,23)17-4-2-1-3-5-17/h1-9,15,20-21H,10-13H2
InChIKeyONBVLPBCYDXIOR-UHFFFAOYSA-N
MW345.23 g/mol
LogP0.93
Rot. Bonds4

About [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid

[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid (PubChem CID 58343660) has the molecular formula C17H20BNO4S and a molecular weight of 345.23 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid
PubChem CID58343660
Molecular FormulaC17H20BNO4S
Molecular Weight345.23 g/mol
Exact Mass345.12
IUPAC Name[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid
SMILESO=S(=O)(c1ccccc1)N1CCC(c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C17H20BNO4S/c20-18(21)16-8-6-14(7-9-16)15-10-12-19(13-11-15)24(22,23)17-4-2-1-3-5-17/h1-9,15,20-21H,10-13H2
InChIKeyONBVLPBCYDXIOR-UHFFFAOYSA-N
XLogP0.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
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1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
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2-[1-(benzenesulfonyl)piperidin-4-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 30864238
4-(3-phenylpyrrolidin-1-yl)sulfonylaniline
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[4-(4-phenylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134006754
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
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1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid?
The IUPAC name of [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid (CID 58343660) is [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid?
The canonical SMILES for [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid is O=S(=O)(c1ccccc1)N1CCC(c2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid?
The InChIKey is ONBVLPBCYDXIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO4S/c20-18(21)16-8-6-14(7-9-16)15-10-12-19(13-11-15)24(22,23)17-4-2-1-3-5-17/h1-9,15,20-21H,10-13H2.
What are the key properties of [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid?
[4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid has a molecular weight of 345.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonyl)piperidin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 58343660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).