1-(4-chloro-2-ethylphenyl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 683823
• Molecular Formular: C15H22ClN3O3S
• Molecular Mass: 359.87148
• Monoisotopic Mass: 359.10704026
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H22ClN3O3S/c1-2-12-11-13(16)5-6-14(12)18-15(20)17-7-10-23(21,22)19-8-3-4-9-19/h5-6,11H,2-4,7-10H2,1H3,(H2,17,18,20)
• InChIKey: XOKVKZCGDCVKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9616858
• LogD (pH = 7.4): 1.9616855
• Log P: 1.9616858
• Molar Refractivity: 92.4975 cm^3
• Polarizability: 35.68072 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.74
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5