4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid

C16H24N2O3S — CID 22146992

IUPAC4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C16H24N2O3S/c19-22(20,21)16-6-4-14(5-7-16)18-12-8-15(9-13-18)17-10-2-1-3-11-17/h4-7,15H,1-3,8-13H2,(H,19,20,21)
InChIKeyWEFXHNAEXBAHTO-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.39
Rot. Bonds3

About 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid

4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid (PubChem CID 22146992) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid
PubChem CID22146992
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C16H24N2O3S/c19-22(20,21)16-6-4-14(5-7-16)18-12-8-15(9-13-18)17-10-2-1-3-11-17/h4-7,15H,1-3,8-13H2,(H,19,20,21)
InChIKeyWEFXHNAEXBAHTO-UHFFFAOYSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
CID 136529901
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859
methane;4-piperidin-1-yl-1-(4-propan-2-ylphenyl)piperidine;bis(1-(4-propan-2-ylphenyl)piperidine)
CID 165092457
4-(azetidin-1-yl)-1-phenylpiperidine
CID 174605037
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452966
N-ethyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]formamide
CID 143556620
1-(4-piperidin-1-ylphenyl)piperidin-4-ol
CID 82090298
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 79018586
1-[4-(bromomethyl)-3-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080833

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid?
The IUPAC name of 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid (CID 22146992) is 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid?
The canonical SMILES for 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid?
The InChIKey is WEFXHNAEXBAHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c19-22(20,21)16-6-4-14(5-7-16)18-12-8-15(9-13-18)17-10-2-1-3-11-17/h4-7,15H,1-3,8-13H2,(H,19,20,21).
What are the key properties of 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid?
4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid has a molecular weight of 324.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid is sourced from PubChem (CID 22146992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).