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

• ChemBase ID: 233723
• Molecular Formular: C13H13IN2O2S
• Molecular Mass: 388.22399
• Monoisotopic Mass: 387.97424667
• SMILES: S(=O)(=O)(Nc1c(ccc(c1)C)I)c1cc(N)ccc1
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1cccc(c1)N)I
• InChI: InChI=1S/C13H13IN2O2S/c1-9-5-6-12(14)13(7-9)16-19(17,18)11-4-2-3-10(15)8-11/h2-8,16H,15H2,1H3
• InChIKey: CTPGAHDPLNPBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621666
• PubChem SID: 164289633
• PubChem CID: 5013291

CALCULATED PROPERTIES

• Acid pKa: 9.017871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0740068
• LogD (pH = 7.4): 3.0651956
• Log P: 3.074351
• Molar Refractivity: 85.9943 cm^3
• Polarizability: 33.23917 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%