4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide

C16H21N2O2S+ — CID 10716241

IUPAC4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C
InChIInChI=1S/C16H21N2O2S/c1-11-9-12(2)18(14(4)13(11)3)10-15-5-7-16(8-6-15)21(17,19)20/h5-9H,10H2,1-4H3,(H2,17,19,20)/q+1
InChIKeyHZDUTOPFHUBNQU-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.90
Rot. Bonds3

About 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide

4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide (PubChem CID 10716241) has the molecular formula C16H21N2O2S+ and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide
PubChem CID10716241
Molecular FormulaC16H21N2O2S+
Molecular Weight305.42 g/mol
Exact Mass305.13
IUPAC Name4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C
InChIInChI=1S/C16H21N2O2S/c1-11-9-12(2)18(14(4)13(11)3)10-15-5-7-16(8-6-15)21(17,19)20/h5-9H,10H2,1-4H3,(H2,17,19,20)/q+1
InChIKeyHZDUTOPFHUBNQU-UHFFFAOYSA-N
XLogP1.90
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24993992
4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 10764510
4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)benzenesulfonamide chlorate
CID 24993990
4-[[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide chlorate
CID 24993993
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24994606
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
CID 10577600
4-[(2-methylphenyl)methyl]benzenesulfonamide
CID 139623698
4-[[(3,5-dimethylphenyl)methylamino]methyl]benzenesulfonamide
CID 60686955
bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
(2S)-N-[2-(4-sulfamoylphenyl)ethyl]-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanamide
CID 24537159

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide (CID 10716241) is 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide is Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C.
What is the InChIKey of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide?
The InChIKey is HZDUTOPFHUBNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O2S/c1-11-9-12(2)18(14(4)13(11)3)10-15-5-7-16(8-6-15)21(17,19)20/h5-9H,10H2,1-4H3,(H2,17,19,20)/q+1.
What are the key properties of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide?
4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide has a molecular weight of 305.42 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 10716241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).