N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide

• ChemBase ID: 293763
• Molecular Formular: C17H14N2O6S
• Molecular Mass: 374.36786
• Monoisotopic Mass: 374.05725718
• SMILES: O=CNc1coc2c(cc(Oc3ccccc3)c(NS(=O)(=O)C)c2)c1=O
• Canonical SMILES: O=CNc1coc2c(c1=O)cc(c(c2)NS(=O)(=O)C)Oc1ccccc1
• InChI: InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
• InChIKey: ANMATWQYLIFGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-methanesulfonamido-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide
• IUPAC Traditional name: N-(7-methanesulfonamido-4-oxo-6-phenoxychromen-3-yl)formamide
• Synonyms: N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide

Database IDs

• CAS Number: 123663-49-0
• PubChem SID: 180679294
• PubChem CID: 124246

CALCULATED PROPERTIES

• Acid pKa: 6.838627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41184375
• LogD (pH = 7.4): -0.0868151
• Log P: 0.42904955
• Molar Refractivity: 92.7903 cm^3
• Polarizability: 36.225544 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%