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

• ChemBase ID: 443260
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N4O3S/c1-12-4-5-14(10-13(12)11-16)18-15(20)17-6-9-23(21,22)19-7-2-3-8-19/h4-5,10H,2-3,6-9H2,1H3,(H2,17,18,20)
• InChIKey: XIVUCXVUUMYBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-methylphenyl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(3-cyano-4-methylphenyl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-(3-cyano-4-methylphenyl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7691687
• LogD (pH = 7.4): 0.7691684
• Log P: 0.7691687
• Molar Refractivity: 88.8133 cm^3
• Polarizability: 33.788155 Å^3
• Polar Surface Area: 102.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.65
• Polar Surface Area: 102.3 Å^2
• Rotatable Bonds: 4