N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide

C21H19ClN2O2S — CID 134019293

IUPACN-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2cccc3cccc(Cl)c23)c1C
InChIInChI=1S/C21H19ClN2O2S/c1-13-17(23-14(2)25)9-5-10-18(13)24-20(26)12-27-19-11-4-7-15-6-3-8-16(22)21(15)19/h3-11H,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPSFGAAICSLFKPP-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.49
Rot. Bonds5

About N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide

N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide (PubChem CID 134019293) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide
PubChem CID134019293
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC NameN-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2cccc3cccc(Cl)c23)c1C
InChIInChI=1S/C21H19ClN2O2S/c1-13-17(23-14(2)25)9-5-10-18(13)24-20(26)12-27-19-11-4-7-15-6-3-8-16(22)21(15)19/h3-11H,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPSFGAAICSLFKPP-UHFFFAOYSA-N
XLogP5.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 4531318
2-(8-chloronaphthalen-1-yl)sulfanyl-N-phenylacetamide
CID 4163623
2-(2-chlorophenyl)sulfanyl-N-(2,3-dichlorophenyl)acetamide
CID 4001438
4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]benzamide
CID 4788025
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2-ethylpyrazol-3-yl)acetamide
CID 9168666
2-(2-amino-4-methylphenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 43302526
3-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 29331419
N-(1-amino-2-methylpropan-2-yl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide
CID 119521795
2-(8-chloronaphthalen-1-yl)sulfanyl-N-[3-(methylamino)propyl]acetamide
CID 119430016
N-(3-acetamido-2-methylphenyl)-2-(2,4-difluorophenyl)sulfanylacetamide
CID 24673641
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 9314399

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide?
The IUPAC name of N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide (CID 134019293) is N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide?
The canonical SMILES for N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide is CC(=O)Nc1cccc(NC(=O)CSc2cccc3cccc(Cl)c23)c1C.
What is the InChIKey of N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide?
The InChIKey is PSFGAAICSLFKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-13-17(23-14(2)25)9-5-10-18(13)24-20(26)12-27-19-11-4-7-15-6-3-8-16(22)21(15)19/h3-11H,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide?
N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide has a molecular weight of 398.92 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2-methylphenyl)-2-(8-chloronaphthalen-1-yl)sulfanylacetamide is sourced from PubChem (CID 134019293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).