N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide

C20H28N3O3S+ — CID 8828438

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C[n+]2cccc(C)c2C)ccc1C
InChIInChI=1S/C20H27N3O3S/c1-6-23(7-2)27(25,26)19-13-18(11-10-16(19)4)21-20(24)14-22-12-8-9-15(3)17(22)5/h8-13H,6-7,14H2,1-5H3/p+1
InChIKeyDSIQMZGYFBGHDK-UHFFFAOYSA-O
MW390.53 g/mol
LogP2.57
Rot. Bonds7

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

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide (PubChem CID 8828438) has the molecular formula C20H28N3O3S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
PubChem CID8828438
Molecular FormulaC20H28N3O3S+
Molecular Weight390.53 g/mol
Exact Mass390.18
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C[n+]2cccc(C)c2C)ccc1C
InChIInChI=1S/C20H27N3O3S/c1-6-23(7-2)27(25,26)19-13-18(11-10-16(19)4)21-20(24)14-22-12-8-9-15(3)17(22)5/h8-13H,6-7,14H2,1-5H3/p+1
InChIKeyDSIQMZGYFBGHDK-UHFFFAOYSA-O
XLogP2.57
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.57
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-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
CID 8827790
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878164
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 30837672
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
2-(3-acetylanilino)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 9084580
2-amino-N-[3-(diethylsulfamoyl)-4-methylphenyl]benzamide
CID 119943661
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711948
1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea
CID 8002731
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898378
2-[benzyl(ethyl)amino]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 8541301
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2-phenoxyethoxy)acetamide
CID 55752933

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide (CID 8828438) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)C[n+]2cccc(C)c2C)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
The InChIKey is DSIQMZGYFBGHDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O3S/c1-6-23(7-2)27(25,26)19-13-18(11-10-16(19)4)21-20(24)14-22-12-8-9-15(3)17(22)5/h8-13H,6-7,14H2,1-5H3/p+1.
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide has a molecular weight of 390.53 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8828438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).