N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide

C17H22N3O3S+ — CID 155615257

IUPACN-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[n+]1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H21N3O3S/c1-13-7-5-8-14(2)17(13)18-16(21)12-20-10-6-9-15(11-20)24(22,23)19(3)4/h5-11H,12H2,1-4H3/p+1
InChIKeyXKXLWQAQAUQCMT-UHFFFAOYSA-O
MW348.45 g/mol
LogP1.48
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide (PubChem CID 155615257) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide
PubChem CID155615257
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[n+]1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H21N3O3S/c1-13-7-5-8-14(2)17(13)18-16(21)12-20-10-6-9-15(11-20)24(22,23)19(3)4/h5-11H,12H2,1-4H3/p+1
InChIKeyXKXLWQAQAUQCMT-UHFFFAOYSA-O
XLogP1.48
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958731
N-[3-(dimethylsulfamoyl)phenyl]-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751190
N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium
CID 155692700
2-[benzenesulfonyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 26941914
N-(2,6-dimethylphenyl)-4-(dimethylsulfamoyl)benzamide
CID 7719621
2-(3-hydroxypyridin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8751323
2-[benzenesulfonyl(ethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 3877866
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 4869977
2-[(3,5-dichlorophenyl)sulfonyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 26941934
N-(2,6-dimethylphenyl)-2-[methyl-(4-phenylphenyl)sulfonylamino]acetamide
CID 55908373
2-[benzenesulfonyl(methyl)amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 891784
N-(2,6-dimethylphenyl)-2-imidazo[1,5-a]pyridin-2-ium-2-ylacetamide;methylphosphane
CID 155692493

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide (CID 155615257) is N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[n+]1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide?
The InChIKey is XKXLWQAQAUQCMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3S/c1-13-7-5-8-14(2)17(13)18-16(21)12-20-10-6-9-15(11-20)24(22,23)19(3)4/h5-11H,12H2,1-4H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 155615257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).