N-benzyl-2-(3-fluorophenyl)-3-oxopiperazine-1-sulfonamide

• ChemBase ID: 480549
• Molecular Formular: C17H18FN3O3S
• Molecular Mass: 363.4065232
• Monoisotopic Mass: 363.10529067
• SMILES: S(=O)(=O)(N1C(C(=O)NCC1)c1cc(F)ccc1)NCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H18FN3O3S/c18-15-8-4-7-14(11-15)16-17(22)19-9-10-21(16)25(23,24)20-12-13-5-2-1-3-6-13/h1-8,11,16,20H,9-10,12H2,(H,19,22)
• InChIKey: HAWPBDBQNKZUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(3-fluorophenyl)-3-oxopiperazine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-(3-fluorophenyl)-3-oxopiperazine-1-sulfonamide
• Synonyms: N-benzyl-2-(3-fluorophenyl)-3-oxopiperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.461409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2065164
• LogD (pH = 7.4): 1.2061867
• Log P: 1.2065206
• Molar Refractivity: 91.5531 cm^3
• Polarizability: 36.150665 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 0.14
• LOG S: -3.28