[(5-chloro-2-methoxyphenyl)methyl](ethyl)[(4-methanesulfonylphenyl)methyl]amine

• ChemBase ID: 362199
• Molecular Formular: C18H22ClNO3S
• Molecular Mass: 367.89018
• Monoisotopic Mass: 367.10089225
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c(ccc(c2)Cl)OC)CC)cc1)C
• Canonical SMILES: CCN(Cc1cc(Cl)ccc1OC)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H22ClNO3S/c1-4-20(13-15-11-16(19)7-10-18(15)23-2)12-14-5-8-17(9-6-14)24(3,21)22/h5-11H,4,12-13H2,1-3H3
• InChIKey: OTIPMLPUXMHTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(4-methanesulfonylphenyl)methyl]amine
• IUPAC Traditional name: [(5-chloro-2-methoxyphenyl)methyl](ethyl)[(4-methanesulfonylphenyl)methyl]amine
• Synonyms: (5-chloro-2-methoxybenzyl)ethyl[4-(methylsulfonyl)benzyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.596551
• LogD (pH = 7.4): 3.2620077
• Log P: 3.2826056
• Molar Refractivity: 99.2335 cm^3
• Polarizability: 39.162086 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.78
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7