2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C17H22N3O3S+ — CID 8827810

IUPAC2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccc[n+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C17H21N3O3S/c1-13-4-3-11-20(14(13)2)12-17(21)19-10-9-15-5-7-16(8-6-15)24(18,22)23/h3-8,11H,9-10,12H2,1-2H3,(H2-,18,19,21,22,23)/p+1
InChIKeyHJLPEGNWRRPYDJ-UHFFFAOYSA-O
MW348.45 g/mol
LogP0.60
Rot. Bonds6

About 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 8827810) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID8827810
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCc1ccc[n+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C17H21N3O3S/c1-13-4-3-11-20(14(13)2)12-17(21)19-10-9-15-5-7-16(8-6-15)24(18,22)23/h3-8,11H,9-10,12H2,1-2H3,(H2-,18,19,21,22,23)/p+1
InChIKeyHJLPEGNWRRPYDJ-UHFFFAOYSA-O
XLogP0.60
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 46651326
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 24671488
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
2-(2-methyl-N-methylsulfonylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 18277882
N'-[(4-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108945727
2-(3-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 40613651
2-(methanesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 112993993
2-pyrrol-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 110688566
3-(benzenesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538225
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
CID 8759577
4-(3,4-dimethylphenyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 27538895

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 8827810) is 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is Cc1ccc[n+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is HJLPEGNWRRPYDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3S/c1-13-4-3-11-20(14(13)2)12-17(21)19-10-9-15-5-7-16(8-6-15)24(18,22)23/h3-8,11H,9-10,12H2,1-2H3,(H2-,18,19,21,22,23)/p+1.
What are the key properties of 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 8827810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).