3,4-dihydro-2H-1,4-benzoxazine-4-sulfonamide

• ChemBase ID: 266387
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(N1c2c(OCC1)cccc2)N
• Canonical SMILES: NS(=O)(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C8H10N2O3S/c9-14(11,12)10-5-6-13-8-4-2-1-3-7(8)10/h1-4H,5-6H2,(H2,9,11,12)
• InChIKey: YTBIIFDDDLLFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazine-4-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzoxazine-4-sulfonamide
• Synonyms: 3,4-dihydro-2H-1,4-benzoxazine-4-sulfonamide

Database IDs

• MDL Number: MFCD16040010
• PubChem SID: 164322297
• PubChem CID: 52271239

CALCULATED PROPERTIES

• Acid pKa: 10.1436825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2151983
• LogD (pH = 7.4): -0.2158831
• Log P: -0.21518955
• Molar Refractivity: 50.9068 cm^3
• Polarizability: 20.84498 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%