N-[1-(pyridin-2-yl)propyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 564071
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(NC(c1ncccc1)CC)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CCC(c1ccccn1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H23N3O3S/c1-2-17(18-10-3-4-11-20-18)21-26(24,25)16-9-7-8-15(14-16)19(23)22-12-5-6-13-22/h3-4,7-11,14,17,21H,2,5-6,12-13H2,1H3
• InChIKey: QMUBJXDIRRPUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-yl)propyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[1-(pyridin-2-yl)propyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-(1-pyridin-2-ylpropyl)-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1725729
• LogD (pH = 7.4): 2.1847694
• Log P: 2.1863017
• Molar Refractivity: 100.4768 cm^3
• Polarizability: 39.298904 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -1.64
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5