3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide

C14H17N2O2S+ — CID 91820657

IUPAC3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide
SMILESCc1cc(C)[n+](-c2cccc(S(N)(=O)=O)c2)c(C)c1
InChIInChI=1S/C14H17N2O2S/c1-10-7-11(2)16(12(3)8-10)13-5-4-6-14(9-13)19(15,17)18/h4-9H,1-3H3,(H2,15,17,18)/q+1
InChIKeySBFBNBRXNOROCS-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.54
Rot. Bonds2

About 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide

3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide (PubChem CID 91820657) has the molecular formula C14H17N2O2S+ and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide
PubChem CID91820657
Molecular FormulaC14H17N2O2S+
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide
SMILESCc1cc(C)[n+](-c2cccc(S(N)(=O)=O)c2)c(C)c1
InChIInChI=1S/C14H17N2O2S/c1-10-7-11(2)16(12(3)8-10)13-5-4-6-14(9-13)19(15,17)18/h4-9H,1-3H3,(H2,15,17,18)/q+1
InChIKeySBFBNBRXNOROCS-UHFFFAOYSA-N
XLogP1.54
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-Sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium
CID 5289159
4-(2,6-Dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10836786
2,6-Dimethyl-4-phenyl-1-(4-sulfamoyl-phenyl)-pyridinium; perchlorate
CID 10836787
2-Methyl-6-{3-[1-(toluene-4-sulfonyl)piperidin-4-ylidene]prop-1-ynyl}pyridine
CID 87550393
N-(2-chloro-4,6-dimethylpyridin-3-yl)-4-methylbenzenesulfonamide
CID 684357
Collidinium p-toluenesulfonate
CID 2724550
4-[2-(2,3,4,6-Tetramethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10387325
4-[2-(2,4-Dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10477954
4-[4-Phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate
CID 10505384
4-(2-Ethyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10505991
4-(2,3,4,6-Tetramethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10572515
4-[[4-Phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
CID 10577600

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide?
The IUPAC name of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide (CID 91820657) is 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide?
The canonical SMILES for 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide is Cc1cc(C)[n+](-c2cccc(S(N)(=O)=O)c2)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide?
The InChIKey is SBFBNBRXNOROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O2S/c1-10-7-11(2)16(12(3)8-10)13-5-4-6-14(9-13)19(15,17)18/h4-9H,1-3H3,(H2,15,17,18)/q+1.
What are the key properties of 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide?
3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide has a molecular weight of 277.37 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide is sourced from PubChem (CID 91820657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).