4-amino-N-(3-chloro-4-fluorophenyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 260884
• Molecular Formular: C13H12ClFN2O3S
• Molecular Mass: 330.7623832
• Monoisotopic Mass: 330.02411915
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)OC)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: COc1cc(N)ccc1S(=O)(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H12ClFN2O3S/c1-20-12-6-8(16)2-5-13(12)21(18,19)17-9-3-4-11(15)10(14)7-9/h2-7,17H,16H2,1H3
• InChIKey: MHJBBKPFTZBDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-chloro-4-fluorophenyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3-chloro-4-fluorophenyl)-2-methoxybenzenesulfonamide
• Synonyms: 4-amino-N-(3-chloro-4-fluorophenyl)-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912772
• PubChem SID: 164316794
• PubChem CID: 43258689

CALCULATED PROPERTIES

• Acid pKa: 7.5515323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.217575
• LogD (pH = 7.4): 2.0228243
• Log P: 2.2210605
• Molar Refractivity: 79.075 cm^3
• Polarizability: 30.546022 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%