[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate

C16H12F2N2O5S — CID 16595342

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1SC(F)F
InChIInChI=1S/C16H12F2N2O5S/c17-16(18)26-13-4-2-1-3-12(13)19-14(21)9-25-15(22)10-5-7-11(8-6-10)20(23)24/h1-8,16H,9H2,(H,19,21)
InChIKeyLPBGSXMWRUMYMD-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.70
Rot. Bonds7

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 16595342) has the molecular formula C16H12F2N2O5S and a molecular weight of 382.34 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID16595342
Molecular FormulaC16H12F2N2O5S
Molecular Weight382.34 g/mol
Exact Mass382.04
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1SC(F)F
InChIInChI=1S/C16H12F2N2O5S/c17-16(18)26-13-4-2-1-3-12(13)19-14(21)9-25-15(22)10-5-7-11(8-6-10)20(23)24/h1-8,16H,9H2,(H,19,21)
InChIKeyLPBGSXMWRUMYMD-UHFFFAOYSA-N
XLogP3.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate 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-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16591433
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55476171
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 29434502
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2622444
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
N-(2-methylsulfanylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632387
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate (CID 16595342) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1SC(F)F.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is LPBGSXMWRUMYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O5S/c17-16(18)26-13-4-2-1-3-12(13)19-14(21)9-25-15(22)10-5-7-11(8-6-10)20(23)24/h1-8,16H,9H2,(H,19,21).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 382.34 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 16595342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).