2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

C21H18ClN2O2S+ — CID 8830220

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)c1ccc[n+](CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17ClN2O2S/c1-15(25)16-5-4-12-24(13-16)14-21(26)23-19-6-2-3-7-20(19)27-18-10-8-17(22)9-11-18/h2-13H,14H2,1H3/p+1
InChIKeyAAUJWUKZGQSWKQ-UHFFFAOYSA-O
MW397.91 g/mol
LogP4.62
Rot. Bonds6

About 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (PubChem CID 8830220) has the molecular formula C21H18ClN2O2S+ and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
PubChem CID8830220
Molecular FormulaC21H18ClN2O2S+
Molecular Weight397.91 g/mol
Exact Mass397.08
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)c1ccc[n+](CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H17ClN2O2S/c1-15(25)16-5-4-12-24(13-16)14-21(26)23-19-6-2-3-7-20(19)27-18-10-8-17(22)9-11-18/h2-13H,14H2,1H3/p+1
InChIKeyAAUJWUKZGQSWKQ-UHFFFAOYSA-O
XLogP4.62
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.62
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

2-(3-acetylpyridin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8831431
2-(3-acetylpyridin-1-ium-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 8831367
2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8831082
2-(3-acetylpyridin-1-ium-1-yl)-N-naphthalen-1-ylacetamide
CID 2701298
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8712133
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
2-(3-acetylpyridin-1-ium-1-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 8830190
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 8766799
2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 8831329
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4153660
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide
CID 2224672

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (CID 8830220) is 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is CC(=O)c1ccc[n+](CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The InChIKey is AAUJWUKZGQSWKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17ClN2O2S/c1-15(25)16-5-4-12-24(13-16)14-21(26)23-19-6-2-3-7-20(19)27-18-10-8-17(22)9-11-18/h2-13H,14H2,1H3/p+1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide has a molecular weight of 397.91 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 8830220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).