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

• ChemBase ID: 231190
• Molecular Formular: C15H11N3O4S
• Molecular Mass: 329.33054
• Monoisotopic Mass: 329.04702685
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccc(c2oc(cc2)C=O)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)Nc1ncccn1
• InChI: InChI=1S/C15H11N3O4S/c19-10-12-4-7-14(22-12)11-2-5-13(6-3-11)23(20,21)18-15-16-8-1-9-17-15/h1-10H,(H,16,17,18)
• InChIKey: YIWIWQCXWZZHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formylfuran-2-yl)-N-(pyrimidin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-formylfuran-2-yl)-N-(pyrimidin-2-yl)benzenesulfonamide
• Synonyms: 4-(5-Formyl-furan-2-yl)-N-pyrimidin-2-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03987985
• PubChem SID: 164287100
• PubChem CID: 2432602

CALCULATED PROPERTIES

• Acid pKa: 6.840832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5390412
• LogD (pH = 7.4): 1.0413826
• Log P: 1.5561622
• Molar Refractivity: 83.4891 cm^3
• Polarizability: 33.149418 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.65

Product Information

• Purity: 95%