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

• ChemBase ID: 50044
• Molecular Formular: C13H13ClN2O3S
• Molecular Mass: 312.77192
• Monoisotopic Mass: 312.03354097
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C13H13ClN2O3S/c1-19-10-4-2-9(3-5-10)16-20(17,18)11-6-7-12(14)13(15)8-11/h2-8,16H,15H2,1H3
• InChIKey: KAJKBEQFFLXVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02697467
• PubChem SID: 162054807
• PubChem CID: 3690288

CALCULATED PROPERTIES

• Acid pKa: 8.03707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0772302
• LogD (pH = 7.4): 1.9995034
• Log P: 2.0783587
• Molar Refractivity: 78.8586 cm^3
• Polarizability: 30.77242 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.708

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%