4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazine-1-sulfonamide

• ChemBase ID: 558726
• Molecular Formular: C14H21FN4O3S
• Molecular Mass: 344.4049432
• Monoisotopic Mass: 344.13183977
• SMILES: S(=O)(=O)(N1CCN(C(=O)C(c2c(F)cccc2)N(C)C)CC1)N
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCN(CC1)S(=O)(=O)N)C
• InChI: InChI=1S/C14H21FN4O3S/c1-17(2)13(11-5-3-4-6-12(11)15)14(20)18-7-9-19(10-8-18)23(16,21)22/h3-6,13H,7-10H2,1-2H3,(H2,16,21,22)
• InChIKey: VSNOFAOFYULIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazine-1-sulfonamide
• Synonyms: 4-[(dimethylamino)(2-fluorophenyl)acetyl]-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3716346
• LogD (pH = 7.4): -0.5333315
• Log P: -0.49930805
• Molar Refractivity: 84.9596 cm^3
• Polarizability: 33.65592 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -2.72
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3