N,N-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide

• ChemBase ID: 251130
• Molecular Formular: C9H10N2O4S
• Molecular Mass: 242.2517
• Monoisotopic Mass: 242.03612781
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1)N(C)C
• Canonical SMILES: O=c1[nH]c2c(o1)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10N2O4S/c1-11(2)16(13,14)6-3-4-7-8(5-6)15-9(12)10-7/h3-5H,1-2H3,(H,10,12)
• InChIKey: JXRKAUUABLFZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
• Synonyms: N,N-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide

Database IDs

• MDL Number: MFCD04632035
• PubChem SID: 164307040
• PubChem CID: 2412320

CALCULATED PROPERTIES

• Acid pKa: 9.233495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3849333
• LogD (pH = 7.4): 0.379001
• Log P: 0.38500953
• Molar Refractivity: 58.2155 cm^3
• Polarizability: 22.3939 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%