3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 822154
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(c3occc3)CCC2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCCC1c1ccco1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N2O4S/c1-11-6-7-12(23(17,20)21)10-13(11)16(19)18-8-2-4-14(18)15-5-3-9-22-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H2,17,20,21)
• InChIKey: KUMGTNKAMOOTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-4-methylbenzenesulfonamide
• Synonyms: 3-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1880045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6409668
• LogD (pH = 7.4): 1.6403483
• Log P: 1.6409746
• Molar Refractivity: 86.3436 cm^3
• Polarizability: 33.351166 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.12
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 3