N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide

C13H12BrFN2O2S — CID 116527243

IUPACN-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1cccc(N)c1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2O2S/c1-17(11-4-2-3-10(16)8-11)20(18,19)13-6-5-9(14)7-12(13)15/h2-8H,16H2,1H3
InChIKeyDBGKMXIBBZIEOY-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.00
Rot. Bonds3

About N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide

N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 116527243) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide
PubChem CID116527243
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC NameN-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1cccc(N)c1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H12BrFN2O2S/c1-17(11-4-2-3-10(16)8-11)20(18,19)13-6-5-9(14)7-12(13)15/h2-8H,16H2,1H3
InChIKeyDBGKMXIBBZIEOY-UHFFFAOYSA-N
XLogP3.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide (CID 116527243) is N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide is CN(c1cccc(N)c1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is DBGKMXIBBZIEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-17(11-4-2-3-10(16)8-11)20(18,19)13-6-5-9(14)7-12(13)15/h2-8H,16H2,1H3.
What are the key properties of N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide?
N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-4-bromo-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 116527243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).