N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

C17H17F3N4O6S — CID 24504795

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)Cn2cc(C(F)(F)F)ccc2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O6S/c1-31(29,30)12-3-4-13(14(8-12)24(27)28)21-6-7-22-15(25)10-23-9-11(17(18,19)20)2-5-16(23)26/h2-5,8-9,21H,6-7,10H2,1H3,(H,22,25)
InChIKeyXIIBSJYMKMOAFV-UHFFFAOYSA-N
MW462.41 g/mol
LogP1.41
Rot. Bonds8

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 24504795) has the molecular formula C17H17F3N4O6S and a molecular weight of 462.41 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
PubChem CID24504795
Molecular FormulaC17H17F3N4O6S
Molecular Weight462.41 g/mol
Exact Mass462.08
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)Cn2cc(C(F)(F)F)ccc2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O6S/c1-31(29,30)12-3-4-13(14(8-12)24(27)28)21-6-7-22-15(25)10-23-9-11(17(18,19)20)2-5-16(23)26/h2-5,8-9,21H,6-7,10H2,1H3,(H,22,25)
InChIKeyXIIBSJYMKMOAFV-UHFFFAOYSA-N
XLogP1.41
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9277149
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24504835
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 47028663
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 41284052
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 27336137
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (CID 24504795) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is CS(=O)(=O)c1ccc(NCCNC(=O)Cn2cc(C(F)(F)F)ccc2=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The InChIKey is XIIBSJYMKMOAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O6S/c1-31(29,30)12-3-4-13(14(8-12)24(27)28)21-6-7-22-15(25)10-23-9-11(17(18,19)20)2-5-16(23)26/h2-5,8-9,21H,6-7,10H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 462.41 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 24504795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).