N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-2-sulfonamide

• ChemBase ID: 418158
• Molecular Formular: C17H20N2O3S2
• Molecular Mass: 364.4823
• Monoisotopic Mass: 364.09153451
• SMILES: S(=O)(=O)(c1sccc1)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H20N2O3S2/c20-16-12-15(18-24(21,22)17-9-5-11-23-17)13-19(16)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,15,18H,4,8,10,12-13H2
• InChIKey: SOEQHHSSTNPAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]thiophene-2-sulfonamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7836895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.450541
• LogD (pH = 7.4): 2.4351935
• Log P: 2.4507413
• Molar Refractivity: 93.4477 cm^3
• Polarizability: 37.280712 Å^3
• Polar Surface Area: 66.48 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: 3.71
• LOG S: -3.23
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6