[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid

C14H23BN2O4S — CID 75486095

IUPAC[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid
SMILESCC(C)CN1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C14H23BN2O4S/c1-12(2)11-16-7-9-17(10-8-16)22(20,21)14-5-3-13(4-6-14)15(18)19/h3-6,12,18-19H,7-11H2,1-2H3
InChIKeyMOQLIJGQAFORHG-UHFFFAOYSA-N
MW326.23 g/mol
LogP-0.67
Rot. Bonds5

About [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid

[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid (PubChem CID 75486095) has the molecular formula C14H23BN2O4S and a molecular weight of 326.23 g/mol. Its IUPAC name is [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid
PubChem CID75486095
Molecular FormulaC14H23BN2O4S
Molecular Weight326.23 g/mol
Exact Mass326.15
IUPAC Name[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid
SMILESCC(C)CN1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C14H23BN2O4S/c1-12(2)11-16-7-9-17(10-8-16)22(20,21)14-5-3-13(4-6-14)15(18)19/h3-6,12,18-19H,7-11H2,1-2H3
InChIKeyMOQLIJGQAFORHG-UHFFFAOYSA-N
XLogP-0.67
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]methanamine
CID 62777478
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
(2R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039313
1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine
CID 61045915
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
1-propan-2-yloxy-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 78782762
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78782687
2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310
(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 9439886
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 2427595

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid?
The IUPAC name of [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid (CID 75486095) is [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid.
What is the SMILES notation for [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid?
The canonical SMILES for [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid is CC(C)CN1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid?
The InChIKey is MOQLIJGQAFORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4S/c1-12(2)11-16-7-9-17(10-8-16)22(20,21)14-5-3-13(4-6-14)15(18)19/h3-6,12,18-19H,7-11H2,1-2H3.
What are the key properties of [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid?
[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid has a molecular weight of 326.23 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid is sourced from PubChem (CID 75486095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).