4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide

C15H25N2O2S+ — CID 8823973

IUPAC4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C15H24N2O2S/c1-14-6-8-15(9-7-14)20(18,19)16-10-5-13-17-11-3-2-4-12-17/h6-9,16H,2-5,10-13H2,1H3/p+1
InChIKeyQJJMORLMHSGHCM-UHFFFAOYSA-O
MW297.44 g/mol
LogP0.73
Rot. Bonds6

About 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide

4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide (PubChem CID 8823973) has the molecular formula C15H25N2O2S+ and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
PubChem CID8823973
Molecular FormulaC15H25N2O2S+
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC Name4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C15H24N2O2S/c1-14-6-8-15(9-7-14)20(18,19)16-10-5-13-17-11-3-2-4-12-17/h6-9,16H,2-5,10-13H2,1H3/p+1
InChIKeyQJJMORLMHSGHCM-UHFFFAOYSA-O
XLogP0.73
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843143
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
3,4-diethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843325
4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 8823983
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
5-bromo-2-methyl-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843314
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969374
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide (CID 8823973) is 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC[NH+]2CCCCC2)cc1.
What is the InChIKey of 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide?
The InChIKey is QJJMORLMHSGHCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N2O2S/c1-14-6-8-15(9-7-14)20(18,19)16-10-5-13-17-11-3-2-4-12-17/h6-9,16H,2-5,10-13H2,1H3/p+1.
What are the key properties of 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide?
4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide has a molecular weight of 297.44 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-piperidin-1-ium-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 8823973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).