2-[3-(3-methoxyphenoxy)propyl]benzene-1-sulfonamide

• ChemBase ID: 789158
• Molecular Formular: C16H19NO4S
• Molecular Mass: 321.39136
• Monoisotopic Mass: 321.10347909
• SMILES: S(=O)(=O)(c1c(CCCOc2cc(OC)ccc2)cccc1)N
• Canonical SMILES: COc1cccc(c1)OCCCc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C16H19NO4S/c1-20-14-8-4-9-15(12-14)21-11-5-7-13-6-2-3-10-16(13)22(17,18)19/h2-4,6,8-10,12H,5,7,11H2,1H3,(H2,17,18,19)
• InChIKey: HUEMACQZVNSKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methoxyphenoxy)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-[3-(3-methoxyphenoxy)propyl]benzenesulfonamide
• Synonyms: 2-[3-(3-methoxyphenoxy)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.394475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7216322
• LogD (pH = 7.4): 2.7212477
• Log P: 2.721637
• Molar Refractivity: 85.1109 cm^3
• Polarizability: 33.84615 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.76
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7