[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C22H17F2N3O7S — CID 2086829

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17F2N3O7S/c1-13-5-6-15(10-20(13)27(30)31)25-21(28)12-34-22(29)14-3-2-4-16(9-14)26-35(32,33)17-7-8-18(23)19(24)11-17/h2-11,26H,12H2,1H3,(H,25,28)
InChIKeyLLKJHDWKQXLIEK-UHFFFAOYSA-N
MW505.46 g/mol
LogP3.78
Rot. Bonds8

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2086829) has the molecular formula C22H17F2N3O7S and a molecular weight of 505.46 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2086829
Molecular FormulaC22H17F2N3O7S
Molecular Weight505.46 g/mol
Exact Mass505.08
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17F2N3O7S/c1-13-5-6-15(10-20(13)27(30)31)25-21(28)12-34-22(29)14-3-2-4-16(9-14)26-35(32,33)17-7-8-18(23)19(24)11-17/h2-11,26H,12H2,1H3,(H,25,28)
InChIKeyLLKJHDWKQXLIEK-UHFFFAOYSA-N
XLogP3.78
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 100694632
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546286
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2086829) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is LLKJHDWKQXLIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O7S/c1-13-5-6-15(10-20(13)27(30)31)25-21(28)12-34-22(29)14-3-2-4-16(9-14)26-35(32,33)17-7-8-18(23)19(24)11-17/h2-11,26H,12H2,1H3,(H,25,28).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 505.46 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2086829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).