N-[(4-sulfamoylphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase ID: 825857
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2Oc3c(C2)cccc3)cc1)N
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N2O4S/c17-23(20,21)13-7-5-11(6-8-13)10-18-16(19)15-9-12-3-1-2-4-14(12)22-15/h1-8,15H,9-10H2,(H,18,19)(H2,17,20,21)
• InChIKey: ROVMWSXVNYOVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-sulfamoylphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(4-sulfamoylphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2,3-dihydro-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2926326
• LogD (pH = 7.4): 1.2920539
• Log P: 1.29264
• Molar Refractivity: 85.1501 cm^3
• Polarizability: 33.74209 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.69
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4