2-(2-methoxyphenyl)-N-[2-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 542221
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(c1c(NC(=O)N2C(c3c(OC)cccc3)CCC2)cccc1)NC
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C19H23N3O4S/c1-20-27(24,25)18-12-6-4-9-15(18)21-19(23)22-13-7-10-16(22)14-8-3-5-11-17(14)26-2/h3-6,8-9,11-12,16,20H,7,10,13H2,1-2H3,(H,21,23)
• InChIKey: OPQMXSOQIOVFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-N-[2-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(2-methoxyphenyl)-N-[2-(methylsulfamoyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 2-(2-methoxyphenyl)-N-{2-[(methylamino)sulfonyl]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7146635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1868124
• LogD (pH = 7.4): 2.1849732
• Log P: 2.186836
• Molar Refractivity: 104.7327 cm^3
• Polarizability: 40.38849 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -4.16
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4