4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

C16H21N2O2S+ — CID 5289159

IUPAC4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
InChIKeyUXBCHTZINZNVRG-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.79
Rot. Bonds4

About 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide (PubChem CID 5289159) has the molecular formula C16H21N2O2S+ and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
PubChem CID5289159
Molecular FormulaC16H21N2O2S+
Molecular Weight305.42 g/mol
Exact Mass305.13
IUPAC Name4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
InChIKeyUXBCHTZINZNVRG-UHFFFAOYSA-N
XLogP1.79
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide (CID 5289159) is 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide is Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.
What is the InChIKey of 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide?
The InChIKey is UXBCHTZINZNVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1.
What are the key properties of 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide?
4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide has a molecular weight of 305.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 5289159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).