1-cyclopentyl-3-(4-methanesulfonylphenyl)-1-[(4-methylphenyl)methyl]urea

• ChemBase ID: 820683
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: C(=O)(N(Cc1ccc(cc1)C)C1CCCC1)Nc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)Nc1ccc(cc1)S(=O)(=O)C)C1CCCC1
• InChI: InChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)15-23(19-5-3-4-6-19)21(24)22-18-11-13-20(14-12-18)27(2,25)26/h7-14,19H,3-6,15H2,1-2H3,(H,22,24)
• InChIKey: PRBMLOLHQQTTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-(4-methanesulfonylphenyl)-1-[(4-methylphenyl)methyl]urea
• IUPAC Traditional name: 1-cyclopentyl-3-(4-methanesulfonylphenyl)-1-[(4-methylphenyl)methyl]urea
• Synonyms: N-cyclopentyl-N-(4-methylbenzyl)-N'-[4-(methylsulfonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Polarizability: 42.15375 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.522397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7576675
• LogD (pH = 7.4): 3.7576647
• Log P: 3.7576678
• Molar Refractivity: 109.4617 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -5.15