N,N-diethyl-4-(5-formylfuran-2-yl)benzene-1-sulfonamide

• ChemBase ID: 229043
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: S(=O)(=O)(c1ccc(c2oc(cc2)C=O)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)c1ccc(o1)C=O)CC
• InChI: InChI=1S/C15H17NO4S/c1-3-16(4-2)21(18,19)14-8-5-12(6-9-14)15-10-7-13(11-17)20-15/h5-11H,3-4H2,1-2H3
• InChIKey: KOTRKFQLJJWBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-(5-formylfuran-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-4-(5-formylfuran-2-yl)benzenesulfonamide
• Synonyms: N,N-Diethyl-4-(5-formyl-furan-2-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03965936
• PubChem SID: 164284953
• PubChem CID: 2060453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.08022
• LogD (pH = 7.4): 2.08022
• Log P: 2.08022
• Molar Refractivity: 81.4951 cm^3
• Polarizability: 32.68763 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%