N-[2-({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}amino)ethyl]methanesulfonamide

• ChemBase ID: 466156
• Molecular Formular: C14H23ClN2O3S
• Molecular Mass: 334.86202
• Monoisotopic Mass: 334.11179129
• SMILES: S(=O)(=O)(NCCNCc1cc(c(OC(CC)C)cc1)Cl)C
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCCNS(=O)(=O)C)C
• InChI: InChI=1S/C14H23ClN2O3S/c1-4-11(2)20-14-6-5-12(9-13(14)15)10-16-7-8-17-21(3,18)19/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
• InChIKey: WODOYRDAMBEJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[4-(butan-2-yloxy)-3-chlorophenyl]methyl}amino)ethyl]methanesulfonamide
• IUPAC Traditional name: N-[2-({[3-chloro-4-(sec-butoxy)phenyl]methyl}amino)ethyl]methanesulfonamide
• Synonyms: N-{2-[(4-sec-butoxy-3-chlorobenzyl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81800926
• LogD (pH = 7.4): 0.90869087
• Log P: 1.7907751
• Molar Refractivity: 85.26 cm^3
• Polarizability: 34.48679 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: 2.95
• LOG S: -3.15
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8