N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline

C14H11F3N2O5S — CID 4210037

IUPACN-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O5S/c1-24-11-5-2-9(3-6-11)18-12-7-4-10(19(20)21)8-13(12)25(22,23)14(15,16)17/h2-8,18H,1H3
InChIKeyQFENFHMBMXLTMZ-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.64
Rot. Bonds5

About N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline

N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline (PubChem CID 4210037) has the molecular formula C14H11F3N2O5S and a molecular weight of 376.31 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline
PubChem CID4210037
Molecular FormulaC14H11F3N2O5S
Molecular Weight376.31 g/mol
Exact Mass376.03
IUPAC NameN-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O5S/c1-24-11-5-2-9(3-6-11)18-12-7-4-10(19(20)21)8-13(12)25(22,23)14(15,16)17/h2-8,18H,1H3
InChIKeyQFENFHMBMXLTMZ-UHFFFAOYSA-N
XLogP3.64
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.64
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 N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline 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

1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
2-(2-cycloheptylidenehydrazinyl)-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3616711
3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid
CID 67824851
2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 47062695
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3651261
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
CID 3089132
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline (CID 4210037) is N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline is COc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is QFENFHMBMXLTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5S/c1-24-11-5-2-9(3-6-11)18-12-7-4-10(19(20)21)8-13(12)25(22,23)14(15,16)17/h2-8,18H,1H3.
What are the key properties of N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline?
N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 376.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-nitro-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 4210037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).