2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 249387
• Molecular Formular: C14H13N3O4S
• Molecular Mass: 319.33572
• Monoisotopic Mass: 319.06267691
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc2nc(oc2cc1)N
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc2c(c1)nc(o2)N
• InChI: InChI=1S/C14H13N3O4S/c1-20-12-5-3-2-4-10(12)17-22(18,19)9-6-7-13-11(8-9)16-14(15)21-13/h2-8,17H,1H3,(H2,15,16)
• InChIKey: HYIGKSKNTOEEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: 2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

Database IDs

• MDL Number: MFCD06655761
• PubChem SID: 164305297
• PubChem CID: 4962335

CALCULATED PROPERTIES

• Acid pKa: 6.8867955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4897342
• LogD (pH = 7.4): 1.0130608
• Log P: 1.5051835
• Molar Refractivity: 80.1922 cm^3
• Polarizability: 32.369026 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.331

Product Information

• Purity: 95%