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

• ChemBase ID: 239781
• Molecular Formular: C15H13FN2O6S
• Molecular Mass: 368.3369232
• Monoisotopic Mass: 368.04783537
• SMILES: S(=O)(=O)(c1cc2c(OCCCO2)cc1)Nc1cc([N+](=O)[O-])c(cc1)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)NS(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C15H13FN2O6S/c16-12-4-2-10(8-13(12)18(19)20)17-25(21,22)11-3-5-14-15(9-11)24-7-1-6-23-14/h2-5,8-9,17H,1,6-7H2
• InChIKey: XWJGBHHMPXGZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358662
• PubChem SID: 164295691
• PubChem CID: 2517720

CALCULATED PROPERTIES

• Acid pKa: 7.788688
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1147158
• LogD (pH = 7.4): 1.9876778
• Log P: 2.1166894
• Molar Refractivity: 86.2541 cm^3
• Polarizability: 33.10193 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.843

Product Information

• Purity: 95%