1-(2-cyclopropylphenyl)-3-[2-(propane-2-sulfonyl)ethyl]urea

• ChemBase ID: 498002
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c(C2CC2)cccc1)C(C)C
• Canonical SMILES: O=C(Nc1ccccc1C1CC1)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C15H22N2O3S/c1-11(2)21(19,20)10-9-16-15(18)17-14-6-4-3-5-13(14)12-7-8-12/h3-6,11-12H,7-10H2,1-2H3,(H2,16,17,18)
• InChIKey: HHHNIFJUCWJIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropylphenyl)-3-[2-(propane-2-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(2-cyclopropylphenyl)-3-[2-(propane-2-sulfonyl)ethyl]urea
• Synonyms: N-(2-cyclopropylphenyl)-N'-[2-(isopropylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.595249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6398239
• LogD (pH = 7.4): 1.6398237
• Log P: 1.6398239
• Molar Refractivity: 83.9518 cm^3
• Polarizability: 32.619343 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.32
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6