4-[4-(4-chlorophenyl)butanoyl]piperazine-1-sulfonamide

• ChemBase ID: 361580
• Molecular Formular: C14H20ClN3O3S
• Molecular Mass: 345.8449
• Monoisotopic Mass: 345.0913902
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H20ClN3O3S/c15-13-6-4-12(5-7-13)2-1-3-14(19)17-8-10-18(11-9-17)22(16,20)21/h4-7H,1-3,8-11H2,(H2,16,20,21)
• InChIKey: GCXWRXFPYPKFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-chlorophenyl)butanoyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[4-(4-chlorophenyl)butanoyl]piperazine-1-sulfonamide
• Synonyms: 4-[4-(4-chlorophenyl)butanoyl]-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8575834
• LogD (pH = 7.4): 0.85754704
• Log P: 0.85758394
• Molar Refractivity: 85.685 cm^3
• Polarizability: 34.31033 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.39
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4