N-(4-aminophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

• ChemBase ID: 239451
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H16N2O4S/c16-11-2-4-12(5-3-11)17-22(18,19)13-6-7-14-15(10-13)21-9-1-8-20-14/h2-7,10,17H,1,8-9,16H2
• InChIKey: JAODYQUJLOXKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• Synonyms: N-(4-aminophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Database IDs

• MDL Number: MFCD06357891
• PubChem SID: 164295361
• PubChem CID: 2512706

CALCULATED PROPERTIES

• Acid pKa: 8.460363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1887432
• LogD (pH = 7.4): 1.1729261
• Log P: 1.2050774
• Molar Refractivity: 83.4134 cm^3
• Polarizability: 32.509445 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%