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

• ChemBase ID: 673547
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: S(=O)(=O)(c1c(CCCOCc2ccccc2)cccc1)N
• Canonical SMILES: NS(=O)(=O)c1ccccc1CCCOCc1ccccc1
• InChI: InChI=1S/C16H19NO3S/c17-21(18,19)16-11-5-4-9-15(16)10-6-12-20-13-14-7-2-1-3-8-14/h1-5,7-9,11H,6,10,12-13H2,(H2,17,18,19)
• InChIKey: WMCZAFAXTMPCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.394519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9127514
• LogD (pH = 7.4): 2.9123669
• Log P: 2.9127562
• Molar Refractivity: 83.7516 cm^3
• Polarizability: 33.169563 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.86
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 7