4-{[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 344112
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN(C/C=C/c2ccccc2)CCO)cc1)NC
• Canonical SMILES: OCCN(Cc1ccc(cc1)S(=O)(=O)NC)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N2O3S/c1-20-25(23,24)19-11-9-18(10-12-19)16-21(14-15-22)13-5-8-17-6-3-2-4-7-17/h2-12,20,22H,13-16H2,1H3/b8-5+
• InChIKey: OXFYMXCJQKVFHZ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino]methyl}-N-methylbenzenesulfonamide
• Synonyms: 4-({(2-hydroxyethyl)[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.177587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.060795642
• LogD (pH = 7.4): 1.8021137
• Log P: 2.388636
• Molar Refractivity: 102.8788 cm^3
• Polarizability: 40.05711 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -3.05
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8