3-amino-4-chloro-N-(2-iodo-5-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 231318
• Molecular Formular: C13H12ClIN2O2S
• Molecular Mass: 422.66905
• Monoisotopic Mass: 421.93527431
• SMILES: S(=O)(=O)(Nc1c(ccc(c1)C)I)c1cc(c(cc1)Cl)N
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)N)Cl)I
• InChI: InChI=1S/C13H12ClIN2O2S/c1-8-2-5-11(15)13(6-8)17-20(18,19)9-3-4-10(14)12(16)7-9/h2-7,17H,16H2,1H3
• InChIKey: QSZXYXBXFPMTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(2-iodo-5-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(2-iodo-5-methylphenyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(2-iodo-5-methyl-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03965813
• PubChem SID: 164287228
• PubChem CID: 3863925

CALCULATED PROPERTIES

• Acid pKa: 9.022791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6782672
• LogD (pH = 7.4): 3.6693447
• Log P: 3.6783957
• Molar Refractivity: 90.7991 cm^3
• Polarizability: 35.211117 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.778

Product Information

• Purity: 95%