2-[4-(pyrrolidine-1-carbonyl)benzenesulfonyl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 463788
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: S(=O)(=O)(N1Cc2c(C1)cccc2)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1Cc2c(C1)cccc2)N1CCCC1
• InChI: InChI=1S/C19H20N2O3S/c22-19(20-11-3-4-12-20)15-7-9-18(10-8-15)25(23,24)21-13-16-5-1-2-6-17(16)14-21/h1-2,5-10H,3-4,11-14H2
• InChIKey: NLPJSVGVBFQQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrrolidine-1-carbonyl)benzenesulfonyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[4-(pyrrolidine-1-carbonyl)benzenesulfonyl]-1,3-dihydroisoindole
• Synonyms: 2-{[4-(1-pyrrolidinylcarbonyl)phenyl]sulfonyl}isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.206119
• LogD (pH = 7.4): 2.206119
• Log P: 2.206119
• Molar Refractivity: 97.5893 cm^3
• Polarizability: 37.61634 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.47
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2