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

• ChemBase ID: 247965
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: S(=O)(=O)(c1cc2C(=O)NCCOc2cc1)N
• Canonical SMILES: O=C1NCCOc2c1cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O4S/c10-16(13,14)6-1-2-8-7(5-6)9(12)11-3-4-15-8/h1-2,5H,3-4H2,(H,11,12)(H2,10,13,14)
• InChIKey: NSNVZRXIQORPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303875
• PubChem CID: 71758348

CALCULATED PROPERTIES

• Acid pKa: 10.22651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67561054
• LogD (pH = 7.4): -0.6761765
• Log P: -0.6756033
• Molar Refractivity: 56.6852 cm^3
• Polarizability: 22.21111 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.473

Product Information

• Purity: 95%