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

• ChemBase ID: 709391
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(c3occc3)CCC2)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C16H18N2O4S/c1-17-23(20,21)13-6-2-5-12(11-13)16(19)18-9-3-7-14(18)15-8-4-10-22-15/h2,4-6,8,10-11,14,17H,3,7,9H2,1H3
• InChIKey: FJGFLVUYYJKXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3512137
• LogD (pH = 7.4): 1.3499897
• Log P: 1.3512294
• Molar Refractivity: 86.1991 cm^3
• Polarizability: 33.423866 Å^3
• Polar Surface Area: 79.62 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: 0.76
• LOG S: -2.29
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3