8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide

• ChemBase ID: 237571
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(c1c(cc2NC(=O)CCCc2c1)OC)N
• Canonical SMILES: COc1cc2NC(=O)CCCc2cc1S(=O)(=O)N
• InChI: InChI=1S/C11H14N2O4S/c1-17-9-6-8-7(3-2-4-11(14)13-8)5-10(9)18(12,15)16/h5-6H,2-4H2,1H3,(H,13,14)(H2,12,15,16)
• InChIKey: VTQIMPPNBBBQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide
• IUPAC Traditional name: 8-methoxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
• Synonyms: 8-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamide

Database IDs

• MDL Number: MFCD22391934
• PubChem SID: 164293481
• PubChem CID: 71755957

CALCULATED PROPERTIES

• Acid pKa: 9.71042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4095233
• LogD (pH = 7.4): 0.40766934
• Log P: 0.40954703
• Molar Refractivity: 67.408 cm^3
• Polarizability: 26.045935 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.219

Product Information

• Purity: 95%