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

• ChemBase ID: 244222
• Molecular Formular: C10H11BrN2O3S
• Molecular Mass: 319.17494
• Monoisotopic Mass: 317.96737522
• SMILES: S(=O)(=O)(c1cc2NC(=O)CCCc2cc1Br)N
• Canonical SMILES: O=C1CCCc2c(N1)cc(c(c2)Br)S(=O)(=O)N
• InChI: InChI=1S/C10H11BrN2O3S/c11-7-4-6-2-1-3-10(14)13-8(6)5-9(7)17(12,15)16/h4-5H,1-3H2,(H,13,14)(H2,12,15,16)
• InChIKey: NWUOSQRAQVLUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144002
• PubChem SID: 164300132
• PubChem CID: 71757456

CALCULATED PROPERTIES

• Acid pKa: 9.044332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3358611
• LogD (pH = 7.4): 1.3273524
• Log P: 1.3359709
• Molar Refractivity: 68.5676 cm^3
• Polarizability: 26.446917 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%