3-amino-N-(2-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 229461
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(N)ccc1
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C13H14N2O3S/c1-18-13-8-3-2-7-12(13)15-19(16,17)11-6-4-5-10(14)9-11/h2-9,15H,14H2,1H3
• InChIKey: IRJQKCUTGSZFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2-methoxyphenyl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708235
• PubChem SID: 164285371
• PubChem CID: 3805067

CALCULATED PROPERTIES

• Acid pKa: 7.037885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4630632
• LogD (pH = 7.4): 1.0567666
• Log P: 1.4743139
• Molar Refractivity: 74.0538 cm^3
• Polarizability: 28.858513 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.741

Product Information

• Purity: 95%