N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide

C16H15F2N3O3S — CID 9081598

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H15F2N3O3S/c1-10-2-5-12(21(23)24)8-14(10)19-9-15(22)20-11-3-6-13(7-4-11)25-16(17)18/h2-8,16,19H,9H2,1H3,(H,20,22)
InChIKeyLVZKBNMVUASNQH-UHFFFAOYSA-N
MW367.38 g/mol
LogP4.27
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide (PubChem CID 9081598) has the molecular formula C16H15F2N3O3S and a molecular weight of 367.38 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide
PubChem CID9081598
Molecular FormulaC16H15F2N3O3S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H15F2N3O3S/c1-10-2-5-12(21(23)24)8-14(10)19-9-15(22)20-11-3-6-13(7-4-11)25-16(17)18/h2-8,16,19H,9H2,1H3,(H,20,22)
InChIKeyLVZKBNMVUASNQH-UHFFFAOYSA-N
XLogP4.27
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-difluorophenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 42026341
N-[4-(difluoromethylsulfanyl)phenyl]-2-(4,5-dimethoxy-2-methylanilino)acetamide
CID 9105236
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea
CID 4102923
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
CID 47145443
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluoroanilino)acetamide
CID 9099106
2-(4-fluoro-2-methylanilino)-N-(4-nitrophenyl)acetamide
CID 9106237
N-(2-methoxyphenyl)-4-[[2-(2-methyl-5-nitroanilino)acetyl]amino]benzamide
CID 18266904
2-(2-chloroanilino)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 9098703
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide (CID 9081598) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide is Cc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide?
The InChIKey is LVZKBNMVUASNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O3S/c1-10-2-5-12(21(23)24)8-14(10)19-9-15(22)20-11-3-6-13(7-4-11)25-16(17)18/h2-8,16,19H,9H2,1H3,(H,20,22).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide has a molecular weight of 367.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide is sourced from PubChem (CID 9081598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).