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

• ChemBase ID: 230074
• Molecular Formular: C11H14N2O3S2
• Molecular Mass: 286.37046
• Monoisotopic Mass: 286.04458432
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)nc(o2)S)CC
• InChI: InChI=1S/C11H14N2O3S2/c1-3-13(4-2)18(14,15)8-5-6-10-9(7-8)12-11(17)16-10/h5-7H,3-4H2,1-2H3,(H,12,17)
• InChIKey: RMAIEOGUVZGPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: N,N-diethyl-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-Mercapto-benzooxazole-5-sulfonic acid diethylamide

Database IDs

• MDL Number: MFCD03152347
• PubChem SID: 164285984
• PubChem CID: 2344574

CALCULATED PROPERTIES

• Acid pKa: 7.0022483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.851381
• LogD (pH = 7.4): 1.3592665
• Log P: 1.8643214
• Molar Refractivity: 71.6547 cm^3
• Polarizability: 29.56186 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%