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

• ChemBase ID: 725640
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCCC2)cc1)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1ccncc1)N1CCCC1
• InChI: InChI=1S/C18H21N3O3S/c22-18(21-13-1-2-14-21)16-3-5-17(6-4-16)25(23,24)20-12-9-15-7-10-19-11-8-15/h3-8,10-11,20H,1-2,9,12-14H2
• InChIKey: QPIXKFLTSAGTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-4-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(pyridin-4-yl)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[2-(4-pyridinyl)ethyl]-4-(1-pyrrolidinylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1859025
• LogD (pH = 7.4): 1.2992288
• Log P: 1.3022045
• Molar Refractivity: 96.7361 cm^3
• Polarizability: 37.46397 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: 0.78
• LOG S: -1.19
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5