2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 849047
• Molecular Formular: C14H15N3O3S2
• Molecular Mass: 337.4172
• Monoisotopic Mass: 337.05548336
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCC1c1ccccn1
• InChI: InChI=1S/C14H15N3O3S2/c15-22(19,20)12-6-9-21-13(12)14(18)17-8-3-5-11(17)10-4-1-2-7-16-10/h1-2,4,6-7,9,11H,3,5,8H2,(H2,15,19,20)
• InChIKey: AXVPYDXTHRUXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.987963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9817895
• LogD (pH = 7.4): 0.9861978
• Log P: 0.9961767
• Molar Refractivity: 83.1974 cm^3
• Polarizability: 32.556286 Å^3
• Polar Surface Area: 93.36 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: -0.62
• LOG S: -1.14
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 3