4-fluoro-3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 608083
• Molecular Formular: C15H14FN3O3S
• Molecular Mass: 335.3533632
• Monoisotopic Mass: 335.07399054
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3c(CC2)nccc3)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCc2c(C1)cccn2)S(=O)(=O)N
• InChI: InChI=1S/C15H14FN3O3S/c16-13-4-3-11(23(17,21)22)8-12(13)15(20)19-7-5-14-10(9-19)2-1-6-18-14/h1-4,6,8H,5,7,9H2,(H2,17,21,22)
• InChIKey: GPOKHVIZWSOFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-4-fluorobenzenesulfonamide
• Synonyms: 3-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5736224
• LogD (pH = 7.4): 0.5934702
• Log P: 0.5964836
• Molar Refractivity: 82.4916 cm^3
• Polarizability: 31.698196 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -1.0
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 2