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

• ChemBase ID: 231086
• Molecular Formular: C12H10ClIN2O2S
• Molecular Mass: 408.64247
• Monoisotopic Mass: 407.91962425
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H10ClIN2O2S/c13-11-6-5-10(7-12(11)15)19(17,18)16-9-3-1-8(14)2-4-9/h1-7,16H,15H2
• InChIKey: POOLQRHUSZNDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(4-iodophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(4-iodophenyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(4-iodo-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03478177
• PubChem SID: 164286996
• PubChem CID: 3749199

CALCULATED PROPERTIES

• Acid pKa: 7.8175693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1631155
• LogD (pH = 7.4): 3.0428987
• Log P: 3.1649742
• Molar Refractivity: 85.7579 cm^3
• Polarizability: 33.464314 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.939

Product Information

• Purity: 95%