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

• ChemBase ID: 252267
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(c2oc(cc2)C=O)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C14H15NO4S/c1-10(2)15-20(17,18)13-6-3-11(4-7-13)14-8-5-12(9-16)19-14/h3-10,15H,1-2H3
• InChIKey: SAPXTOMWGHSZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formylfuran-2-yl)-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-formylfuran-2-yl)-N-isopropylbenzenesulfonamide
• Synonyms: 4-(5-formyl-2-furyl)-N-isopropylbenzenesulfonamide

Database IDs

• MDL Number: MFCD08262822
• PubChem SID: 164308177
• PubChem CID: 9504050

CALCULATED PROPERTIES

• Polarizability: 30.848963 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.952645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9162976
• LogD (pH = 7.4): 1.9152349
• Log P: 1.9163111
• Molar Refractivity: 76.2686 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%