3-(2-benzyl-3-oxopiperazine-1-carbonyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 858978
• Molecular Formular: C18H18FN3O4S
• Molecular Mass: 391.4166232
• Monoisotopic Mass: 391.10020529
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1ccccc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C18H18FN3O4S/c19-15-7-6-13(27(20,25)26)11-14(15)18(24)22-9-8-21-17(23)16(22)10-12-4-2-1-3-5-12/h1-7,11,16H,8-10H2,(H,21,23)(H2,20,25,26)
• InChIKey: RGZVZZGGNXLVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-3-oxopiperazine-1-carbonyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-benzyl-3-oxopiperazine-1-carbonyl)-4-fluorobenzenesulfonamide
• Synonyms: 3-[(2-benzyl-3-oxo-1-piperazinyl)carbonyl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9682189
• LogD (pH = 7.4): 0.96552956
• Log P: 0.9682534
• Molar Refractivity: 97.2515 cm^3
• Polarizability: 37.496418 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.1
• LOG S: -2.42
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4