4-fluoro-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 528461
• Molecular Formular: C14H14FN3O3S
• Molecular Mass: 323.3426632
• Monoisotopic Mass: 323.07399054
• SMILES: S(=O)(=O)(c1cc(C(=O)N2Cc3n(ccc3)CC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCn2c(C1)ccc2)S(=O)(=O)N
• InChI: InChI=1S/C14H14FN3O3S/c15-13-4-3-11(22(16,20)21)8-12(13)14(19)18-7-6-17-5-1-2-10(17)9-18/h1-5,8H,6-7,9H2,(H2,16,20,21)
• InChIKey: WDPXRRDEFLYUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}benzenesulfonamide
• Synonyms: 3-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.796446
• LogD (pH = 7.4): 0.79376155
• Log P: 0.7964804
• Molar Refractivity: 79.4807 cm^3
• Polarizability: 30.320612 Å^3
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.41
• LOG S: -1.91
• Polar Surface Area: 85.4 Å^2
• Rotatable Bonds: 2