N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide

C23H34N3O3S+ — CID 8878164

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
SMILESCCC(CC)c1cc[n+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)cc1
InChIInChI=1S/C23H33N3O3S/c1-6-19(7-2)20-12-14-25(15-13-20)17-23(27)24-21-11-10-18(5)22(16-21)30(28,29)26(8-3)9-4/h10-16,19H,6-9,17H2,1-5H3/p+1
InChIKeyWDUPAAKAHYPKTH-UHFFFAOYSA-O
MW432.61 g/mol
LogP3.86
Rot. Bonds10

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

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide (PubChem CID 8878164) has the molecular formula C23H34N3O3S+ and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
PubChem CID8878164
Molecular FormulaC23H34N3O3S+
Molecular Weight432.61 g/mol
Exact Mass432.23
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
SMILESCCC(CC)c1cc[n+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)cc1
InChIInChI=1S/C23H33N3O3S/c1-6-19(7-2)20-12-14-25(15-13-20)17-23(27)24-21-11-10-18(5)22(16-21)30(28,29)26(8-3)9-4/h10-16,19H,6-9,17H2,1-5H3/p+1
InChIKeyWDUPAAKAHYPKTH-UHFFFAOYSA-O
XLogP3.86
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.86
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-[3-(diethylsulfamoyl)phenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878198
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dimethylpyridin-1-ium-1-yl)acetamide
CID 8828438
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711948
N-(3,4-dichlorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878083
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898378
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008
1-tert-butyl-3-[3-(diethylsulfamoyl)-4-methylphenyl]urea
CID 8002731
7-amino-N-[3-(diethylsulfamoyl)-4-methylphenyl]heptanamide;hydrochloride
CID 119674944
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511573
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methylsulfanylbenzamide
CID 26521121
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 8772028

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide (CID 8878164) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide is CCC(CC)c1cc[n+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)cc1.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
The InChIKey is WDUPAAKAHYPKTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33N3O3S/c1-6-19(7-2)20-12-14-25(15-13-20)17-23(27)24-21-11-10-18(5)22(16-21)30(28,29)26(8-3)9-4/h10-16,19H,6-9,17H2,1-5H3/p+1.
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide has a molecular weight of 432.61 g/mol, XLogP of 3.86, 10 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-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8878164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).