N-[2-(dimethylsulfamoyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 331134
• Molecular Formular: C15H21N3O5S
• Molecular Mass: 355.40934
• Monoisotopic Mass: 355.12019179
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1CN(C(=O)C1)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N3O5S/c1-17(2)24(22,23)7-6-16-15(21)11-8-14(20)18(10-11)12-4-3-5-13(19)9-12/h3-5,9,11,19H,6-8,10H2,1-2H3,(H,16,21)
• InChIKey: ADRHWOIQFJUSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3134718
• LogD (pH = 7.4): -1.3200043
• Log P: -1.3133878
• Molar Refractivity: 87.733 cm^3
• Polarizability: 34.612156 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.88
• LOG S: -2.35
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5