4-amino-N-(2,4-dichlorophenyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 260891
• Molecular Formular: C13H12Cl2N2O3S
• Molecular Mass: 347.21698
• Monoisotopic Mass: 345.99456861
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)OC)Nc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(N)ccc1S(=O)(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H12Cl2N2O3S/c1-20-12-7-9(16)3-5-13(12)21(18,19)17-11-4-2-8(14)6-10(11)15/h2-7,17H,16H2,1H3
• InChIKey: HYMWMULHSYEATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,4-dichlorophenyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2,4-dichlorophenyl)-2-methoxybenzenesulfonamide
• Synonyms: 4-amino-N-(2,4-dichlorophenyl)-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912778
• PubChem SID: 164316801
• PubChem CID: 43258209

CALCULATED PROPERTIES

• Acid pKa: 8.644427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6820383
• LogD (pH = 7.4): 2.6611555
• Log P: 2.6824033
• Molar Refractivity: 83.6634 cm^3
• Polarizability: 32.696064 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%