1-(3-cyano-4-methylphenyl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase ID: 827955
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(C#N)c(cc1)C)CC(C)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C15H21N3O3S/c1-11(2)10-22(20,21)7-6-17-15(19)18-14-5-4-12(3)13(8-14)9-16/h4-5,8,11H,6-7,10H2,1-3H3,(H2,17,18,19)
• InChIKey: UQNZLMWJQRDPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-methylphenyl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(3-cyano-4-methylphenyl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• Synonyms: N-(3-cyano-4-methylphenyl)-N'-[2-(isobutylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.606066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5467892
• LogD (pH = 7.4): 1.5467889
• Log P: 1.5467892
• Molar Refractivity: 86.9858 cm^3
• Polarizability: 33.3519 Å^3
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.72
• Polar Surface Area: 99.06 Å^2
• Rotatable Bonds: 6