3-amino-4-methoxy-N-(pyridin-3-yl)benzene-1-sulfonamide

• ChemBase ID: 279102
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)Nc1cnccc1
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C12H13N3O3S/c1-18-12-5-4-10(7-11(12)13)19(16,17)15-9-3-2-6-14-8-9/h2-8,15H,13H2,1H3
• InChIKey: GMOZRLPEAAKBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-N-(pyridin-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-methoxy-N-(pyridin-3-yl)benzenesulfonamide
• Synonyms: 3-amino-4-methoxy-N-(pyridin-3-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12737276
• PubChem SID: 164335012
• PubChem CID: 29275645

CALCULATED PROPERTIES

• Acid pKa: 7.3620806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24856973
• LogD (pH = 7.4): -0.013029503
• Log P: 0.25664145
• Molar Refractivity: 71.8969 cm^3
• Polarizability: 27.986097 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%