1-[4-(3-acetylphenyl)phenyl]-3-[2-(propane-2-sulfonyl)ethyl]urea

• ChemBase ID: 324748
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S(=O)(=O)(CCNC(=O)Nc1ccc(c2cc(C(=O)C)ccc2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cccc(c1)C(=O)C)NCCS(=O)(=O)C(C)C
• InChI: InChI=1S/C20H24N2O4S/c1-14(2)27(25,26)12-11-21-20(24)22-19-9-7-16(8-10-19)18-6-4-5-17(13-18)15(3)23/h4-10,13-14H,11-12H2,1-3H3,(H2,21,22,24)
• InChIKey: MGFWBHFDQXBHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-acetylphenyl)phenyl]-3-[2-(propane-2-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-[4-(3-acetylphenyl)phenyl]-3-[2-(propane-2-sulfonyl)ethyl]urea
• Synonyms: N-(3'-acetylbiphenyl-4-yl)-N'-[2-(isopropylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0634136
• LogD (pH = 7.4): 2.0634131
• Log P: 2.0634136
• Molar Refractivity: 107.1022 cm^3
• Polarizability: 42.5562 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.28
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7