4-amino-N-(4-iodophenyl)benzene-1-sulfonamide

• ChemBase ID: 229909
• Molecular Formular: C12H11IN2O2S
• Molecular Mass: 374.19741
• Monoisotopic Mass: 373.9585966
• SMILES: S(=O)(=O)(Nc1ccc(I)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)I
• InChI: InChI=1S/C12H11IN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2
• InChIKey: GNYYVWOTRVNKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-iodophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-iodophenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(4-iodo-phenyl)-benzenesulfonamide

Database IDs

• CAS Number: 6965-75-9
• MDL Number: MFCD00085464
• PubChem SID: 164285819
• PubChem CID: 247908

CALCULATED PROPERTIES

• Polarizability: 31.487259 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.438313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5602558
• LogD (pH = 7.4): 2.5273917
• Log P: 2.5609295
• Molar Refractivity: 80.9531 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%