4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid

C13H19NO3S — CID 94830309

IUPAC4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
SMILESCC1CCN(Cc2ccc(S(=O)(=O)O)cc2)CC1
InChIInChI=1S/C13H19NO3S/c1-11-6-8-14(9-7-11)10-12-2-4-13(5-3-12)18(15,16)17/h2-5,11H,6-10H2,1H3,(H,15,16,17)
InChIKeyIYXHITHQVFLQTQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.17
Rot. Bonds3

About 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid

4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid (PubChem CID 94830309) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
PubChem CID94830309
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
SMILESCC1CCN(Cc2ccc(S(=O)(=O)O)cc2)CC1
InChIInChI=1S/C13H19NO3S/c1-11-6-8-14(9-7-11)10-12-2-4-13(5-3-12)18(15,16)17/h2-5,11H,6-10H2,1H3,(H,15,16,17)
InChIKeyIYXHITHQVFLQTQ-UHFFFAOYSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]phenyl]acetamide
CID 108782317
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
N-methyl-4-[(4-methylpiperidin-1-yl)methyl]aniline
CID 83960897
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 92671720
1-[(4-ethenylphenyl)methyl]-4-methylpiperidine
CID 89299852
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 99949801

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid (CID 94830309) is 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid is CC1CCN(Cc2ccc(S(=O)(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid?
The InChIKey is IYXHITHQVFLQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-11-6-8-14(9-7-11)10-12-2-4-13(5-3-12)18(15,16)17/h2-5,11H,6-10H2,1H3,(H,15,16,17).
What are the key properties of 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid?
4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid has a molecular weight of 269.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 94830309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).