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

• ChemBase ID: 552346
• Molecular Formular: C13H18N4O4S
• Molecular Mass: 326.37142
• Monoisotopic Mass: 326.10487608
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1cc(C#N)c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C13H18N4O4S/c1-3-21-12-5-4-11(8-10(12)9-14)17-13(18)15-6-7-16-22(2,19)20/h4-5,8,16H,3,6-7H2,1-2H3,(H2,15,17,18)
• InChIKey: UZQRQWDMZUJVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.51497
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3267792
• LogD (pH = 7.4): -0.32680833
• Log P: -0.3267788
• Molar Refractivity: 82.4224 cm^3
• Polarizability: 31.6376 Å^3
• Polar Surface Area: 120.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.83
• LOG S: -2.55
• Polar Surface Area: 120.32 Å^2
• Rotatable Bonds: 6