1-ethyl-N,N-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 255055
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)n(c2cc1)CC)N(C)C
• Canonical SMILES: CCn1c(=O)[nH]c2c1ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H15N3O3S/c1-4-14-10-6-5-8(18(16,17)13(2)3)7-9(10)12-11(14)15/h5-7H,4H2,1-3H3,(H,12,15)
• InChIKey: WPGZANIPLNSCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N,N-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 1-ethyl-N,N-dimethyl-2-oxo-3H-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-ethyl-N,N-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD09971398
• PubChem SID: 164310965
• PubChem CID: 17531474

CALCULATED PROPERTIES

• Acid pKa: 12.663894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6005996
• LogD (pH = 7.4): 0.6005974
• Log P: 0.6005996
• Molar Refractivity: 69.8106 cm^3
• Polarizability: 26.466755 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%