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

• ChemBase ID: 229597
• Molecular Formular: C14H15ClN2O2S
• Molecular Mass: 310.7991
• Monoisotopic Mass: 310.05427641
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NS(=O)(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C14H15ClN2O2S/c1-9-3-6-13(10(2)7-9)17-20(18,19)14-8-11(16)4-5-12(14)15/h3-8,17H,16H2,1-2H3
• InChIKey: SOWYLSRVTBKKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71215-81-1
• MDL Number: MFCD00089544
• PubChem SID: 164285507
• PubChem CID: 117071

CALCULATED PROPERTIES

• Acid pKa: 7.2732573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2563105
• LogD (pH = 7.4): 2.9555733
• Log P: 3.2628727
• Molar Refractivity: 82.4778 cm^3
• Polarizability: 31.759108 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.886

Product Information

• Purity: 95%