3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide

C21H19ClN2O2S — CID 29331419

IUPAC3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)CSc2cccc3cccc(Cl)c23)c1
InChIInChI=1S/C21H19ClN2O2S/c1-24(2)21(26)15-8-3-9-16(12-15)23-19(25)13-27-18-11-5-7-14-6-4-10-17(22)20(14)18/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyWQWGAOHRHBGAJV-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.93
Rot. Bonds5

About 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide

3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide (PubChem CID 29331419) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
PubChem CID29331419
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)CSc2cccc3cccc(Cl)c23)c1
InChIInChI=1S/C21H19ClN2O2S/c1-24(2)21(26)15-8-3-9-16(12-15)23-19(25)13-27-18-11-5-7-14-6-4-10-17(22)20(14)18/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyWQWGAOHRHBGAJV-UHFFFAOYSA-N
XLogP4.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloronaphthalen-1-yl)sulfanyl-N-phenylacetamide
CID 4163623
3-[[2-(2-bromophenyl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 35309767
4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]benzamide
CID 4788025
3-[3-(2-chlorophenyl)sulfanylpropanoylamino]-N,N-dimethylbenzamide
CID 29331343
2-(8-chloronaphthalen-1-yl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 3393870
N,N-dimethyl-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 32849543
2-(8-chloronaphthalen-1-yl)sulfanyl-N,N-dimethylacetamide
CID 78784198
N,N-dimethyl-3-[[2-(3-methylphenyl)sulfanylacetyl]amino]benzamide
CID 60594436
N,N-dimethyl-3-[[2-(3-methylbutan-2-ylsulfanyl)acetyl]amino]benzamide
CID 75374320
3-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 78838707
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 9314399

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide (CID 29331419) is 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC(=O)CSc2cccc3cccc(Cl)c23)c1.
What is the InChIKey of 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is WQWGAOHRHBGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-24(2)21(26)15-8-3-9-16(12-15)23-19(25)13-27-18-11-5-7-14-6-4-10-17(22)20(14)18/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 398.92 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 29331419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).