N-(4-aminophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase ID: 238763
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H14N2O4S/c15-10-1-3-11(4-2-10)16-21(17,18)12-5-6-13-14(9-12)20-8-7-19-13/h1-6,9,16H,7-8,15H2
• InChIKey: MRXWTLVVPGOSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• Synonyms: N-(4-aminophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

Database IDs

• MDL Number: MFCD06362464
• PubChem SID: 164294673
• PubChem CID: 2546193

CALCULATED PROPERTIES

• Acid pKa: 8.45709
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1287998
• LogD (pH = 7.4): 1.1127359
• Log P: 1.1451176
• Molar Refractivity: 78.548 cm^3
• Polarizability: 30.676058 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.6

Product Information

• Purity: 95%