N-{4-[3-(hydroxymethyl)-4-methoxyphenyl]phenyl}methanesulfonamide

• ChemBase ID: 738653
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: S(=O)(=O)(Nc1ccc(c2cc(c(cc2)OC)CO)cc1)C
• Canonical SMILES: OCc1cc(ccc1OC)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C15H17NO4S/c1-20-15-8-5-12(9-13(15)10-17)11-3-6-14(7-4-11)16-21(2,18)19/h3-9,16-17H,10H2,1-2H3
• InChIKey: SWPXEMHMYFTKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(hydroxymethyl)-4-methoxyphenyl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{4-[3-(hydroxymethyl)-4-methoxyphenyl]phenyl}methanesulfonamide
• Synonyms: N-[3'-(hydroxymethyl)-4'-methoxybiphenyl-4-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.826695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0685712
• LogD (pH = 7.4): 1.0671519
• Log P: 1.0685893
• Molar Refractivity: 81.1565 cm^3
• Polarizability: 33.37933 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -2.93
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4