3-(5-methanesulfonamido-2-methylphenyl)-1-[2-(piperidin-1-yl)ethyl]urea

• ChemBase ID: 654647
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCN2CCCCC2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NCCN1CCCCC1
• InChI: InChI=1S/C16H26N4O3S/c1-13-6-7-14(19-24(2,22)23)12-15(13)18-16(21)17-8-11-20-9-4-3-5-10-20/h6-7,12,19H,3-5,8-11H2,1-2H3,(H2,17,18,21)
• InChIKey: RCYXRUJMDNCCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methanesulfonamido-2-methylphenyl)-1-[2-(piperidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(5-methanesulfonamido-2-methylphenyl)-1-[2-(piperidin-1-yl)ethyl]urea
• Synonyms: N-[4-methyl-3-({[(2-piperidin-1-ylethyl)amino]carbonyl}amino)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.036416
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.933511
• LogD (pH = 7.4): -0.169176
• Log P: 0.7286082
• Molar Refractivity: 96.3799 cm^3
• Polarizability: 37.126804 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.27
• LOG S: -3.72
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5