2-ethyl-1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-2,5-dihydro-1H-pyrrole

• ChemBase ID: 321061
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(N1C(C=CC1)CC)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CCC1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H22N2O3S/c1-2-15-8-6-12-19(15)23(21,22)16-9-5-7-14(13-16)17(20)18-10-3-4-11-18/h5-9,13,15H,2-4,10-12H2,1H3
• InChIKey: MUKDBXSFSOBXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-ethyl-1-[3-(pyrrolidine-1-carbonyl)benzenesulfonyl]-2,5-dihydropyrrole
• Synonyms: 2-ethyl-1-{[3-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}-2,5-dihydro-1H-pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0252066
• LogD (pH = 7.4): 2.0252068
• Log P: 2.0252068
• Molar Refractivity: 91.7145 cm^3
• Polarizability: 35.16227 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.77
• LOG S: -3.15
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3