1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one

• ChemBase ID: 51480
• Molecular Formular: C17H17NO3S
• Molecular Mass: 315.38678
• Monoisotopic Mass: 315.09291441
• SMILES: S(=O)(=O)(N1c2c(C(=O)CCC1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCC(=O)c2c1cccc2
• InChI: InChI=1S/C17H17NO3S/c1-13-8-10-14(11-9-13)22(20,21)18-12-4-7-17(19)15-5-2-3-6-16(15)18/h2-3,5-6,8-11H,4,7,12H2,1H3
• InChIKey: OTPIOAHUBNERHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-one
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-3,4-dihydro-2H-1-benzazepin-5-one
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one

Database IDs

• CAS Number: 24310-36-9
• MDL Number: MFCD00795994
• PubChem SID: 162056243
• PubChem CID: 266852

CALCULATED PROPERTIES

• Acid pKa: 15.795647
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.982659
• LogD (pH = 7.4): 2.982659
• Log P: 2.982659
• Molar Refractivity: 86.1262 cm^3
• Polarizability: 33.640934 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%