N,N-diethyl-2-hydrazinyl-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 280139
• Molecular Formular: C11H16N4O3S
• Molecular Mass: 284.33474
• Monoisotopic Mass: 284.09431139
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)NN)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)nc(o2)NN)CC
• InChI: InChI=1S/C11H16N4O3S/c1-3-15(4-2)19(16,17)8-5-6-10-9(7-8)13-11(14-12)18-10/h5-7H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: RVONNAORIKXQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-hydrazinyl-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: N,N-diethyl-2-hydrazinyl-1,3-benzoxazole-5-sulfonamide
• Synonyms: N,N-diethyl-2-hydrazino-1,3-benzoxazole-5-sulfonamide

Database IDs

• MDL Number: MFCD09040751
• PubChem SID: 180665670
• PubChem CID: 16228790

CALCULATED PROPERTIES

• Acid pKa: -2.0900278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49336872
• LogD (pH = 7.4): -0.49319398
• Log P: 1.1627568
• Molar Refractivity: 73.3516 cm^3
• Polarizability: 29.056847 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.939

Product Information

• Purity: 95%