4-methyl-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonamide

• ChemBase ID: 247964
• Molecular Formular: C10H12N2O4S
• Molecular Mass: 256.27828
• Monoisotopic Mass: 256.05177787
• SMILES: S(=O)(=O)(c1cc2C(=O)N(CCOc2cc1)C)N
• Canonical SMILES: CN1CCOc2c(C1=O)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C10H12N2O4S/c1-12-4-5-16-9-3-2-7(17(11,14)15)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H2,11,14,15)
• InChIKey: ZKBWNBFPZZRBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonamide
• IUPAC Traditional name: 4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-7-sulfonamide
• Synonyms: 4-methyl-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-sulfonamide

Database IDs

• PubChem SID: 164303874
• PubChem CID: 71758347

CALCULATED PROPERTIES

• Acid pKa: 10.224654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45193452
• LogD (pH = 7.4): -0.45250288
• Log P: -0.45192719
• Molar Refractivity: 61.5819 cm^3
• Polarizability: 24.030304 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.488

Product Information

• Purity: 95%