2-methanesulfonamido-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)propanamide

• ChemBase ID: 382066
• Molecular Formular: C16H26N2O4S
• Molecular Mass: 342.45364
• Monoisotopic Mass: 342.16132832
• SMILES: S(=O)(=O)(NC(C(=O)N(Cc1ccc(cc1)OC)CC(C)C)C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C(NS(=O)(=O)C)C)CC(C)C
• InChI: InChI=1S/C16H26N2O4S/c1-12(2)10-18(16(19)13(3)17-23(5,20)21)11-14-6-8-15(22-4)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3
• InChIKey: RRLRFRYCZKNANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)propanamide
• IUPAC Traditional name: 2-methanesulfonamido-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)propanamide
• Synonyms: N-isobutyl-N-(4-methoxybenzyl)-2-[(methylsulfonyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1866797
• LogD (pH = 7.4): 1.185984
• Log P: 1.1866887
• Molar Refractivity: 89.9777 cm^3
• Polarizability: 35.960915 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.68
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7