2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-methylethane-1-sulfonamide

• ChemBase ID: 500530
• Molecular Formular: C13H18Cl2N2O3S
• Molecular Mass: 353.26462
• Monoisotopic Mass: 352.04151881
• SMILES: S(=O)(=O)(CCNCc1cc(c(c(c1)Cl)OCC=C)Cl)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1cc(Cl)c(c(c1)Cl)OCC=C
• InChI: InChI=1S/C13H18Cl2N2O3S/c1-3-5-20-13-11(14)7-10(8-12(13)15)9-17-4-6-21(18,19)16-2/h3,7-8,16-17H,1,4-6,9H2,2H3
• InChIKey: ZBTMUULUZAOCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-methylethanesulfonamide
• Synonyms: 2-{[4-(allyloxy)-3,5-dichlorobenzyl]amino}-N-methylethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.685613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38978252
• LogD (pH = 7.4): 1.3383214
• Log P: 1.9823533
• Molar Refractivity: 85.6599 cm^3
• Polarizability: 34.34887 Å^3
• Polar Surface Area: 67.43 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: 2.88
• LOG S: -3.23
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8