5-amino-2-chloro-N-(4-iodophenyl)benzene-1-sulfonamide

• ChemBase ID: 229804
• Molecular Formular: C12H10ClIN2O2S
• Molecular Mass: 408.64247
• Monoisotopic Mass: 407.91962425
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C12H10ClIN2O2S/c13-11-6-3-9(15)7-12(11)19(17,18)16-10-4-1-8(14)2-5-10/h1-7,16H,15H2
• InChIKey: UJAWLUJTTDLGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-(4-iodophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chloro-N-(4-iodophenyl)benzenesulfonamide
• Synonyms: 5-Amino-2-chloro-N-(4-iodo-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03150713
• PubChem SID: 164285714
• PubChem CID: 4460844

CALCULATED PROPERTIES

• Acid pKa: 7.1209292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1557865
• LogD (pH = 7.4): 2.7875986
• Log P: 3.1649742
• Molar Refractivity: 85.7579 cm^3
• Polarizability: 33.47253 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.639

Product Information

• Purity: 95%