N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 692236
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CN(C(=O)C2)CC=C)cc1)N(C)C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H23N3O4S/c1-4-9-20-12-14(10-16(20)21)17(22)18-11-13-5-7-15(8-6-13)25(23,24)19(2)3/h4-8,14H,1,9-12H2,2-3H3,(H,18,22)
• InChIKey: IQVRMGQQGJWJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(dimethylsulfamoyl)phenyl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• Synonyms: 1-allyl-N-{4-[(dimethylamino)sulfonyl]benzyl}-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.922821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.051442016
• LogD (pH = 7.4): -0.05144198
• Log P: -0.051441967
• Molar Refractivity: 95.686 cm^3
• Polarizability: 37.34561 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.04
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 6