4-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 385062
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C(c3ncccc3)CCC2)cc1)N
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N3O3S/c17-23(21,22)13-8-6-12(7-9-13)16(20)19-11-3-5-15(19)14-4-1-2-10-18-14/h1-2,4,6-10,15H,3,5,11H2,(H2,17,21,22)
• InChIKey: LNHYSCKAYMQTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.940878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0690188
• LogD (pH = 7.4): 1.0820069
• Log P: 1.0832953
• Molar Refractivity: 86.3075 cm^3
• Polarizability: 33.791958 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: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -3.4
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 3