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

• ChemBase ID: 230742
• Molecular Formular: C12H11IN2O2S
• Molecular Mass: 374.19741
• Monoisotopic Mass: 373.9585966
• SMILES: S(=O)(=O)(Nc1ccc(I)cc1)c1cc(N)ccc1
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H11IN2O2S/c13-9-4-6-11(7-5-9)15-18(16,17)12-3-1-2-10(14)8-12/h1-8,15H,14H2
• InChIKey: WWRSQRZMEAYPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949030
• PubChem SID: 164286652
• PubChem CID: 3865145

CALCULATED PROPERTIES

• Acid pKa: 7.8119226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5588493
• LogD (pH = 7.4): 2.43752
• Log P: 2.5609295
• Molar Refractivity: 80.9531 cm^3
• Polarizability: 31.488022 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%