1-(4-cyano-2-ethylphenyl)-3-(2-methanesulfonamidoethyl)urea

• ChemBase ID: 419057
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1c(cc(C#N)cc1)CC)C
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C13H18N4O3S/c1-3-11-8-10(9-14)4-5-12(11)17-13(18)15-6-7-16-21(2,19)20/h4-5,8,16H,3,6-7H2,1-2H3,(H2,15,17,18)
• InChIKey: XUWUPZVIMHEXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-2-ethylphenyl)-3-(2-methanesulfonamidoethyl)urea
• IUPAC Traditional name: 1-(4-cyano-2-ethylphenyl)-3-(2-methanesulfonamidoethyl)urea
• Synonyms: N-[2-({[(4-cyano-2-ethylphenyl)amino]carbonyl}amino)ethyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.511255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4320742
• LogD (pH = 7.4): 0.43204474
• Log P: 0.43207458
• Molar Refractivity: 80.8528 cm^3
• Polarizability: 30.8407 Å^3
• Polar Surface Area: 111.09 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: 1.17
• LOG S: -2.73
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 5