4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide

• ChemBase ID: 837989
• Molecular Formular: C12H16ClN3O4S
• Molecular Mass: 333.79114
• Monoisotopic Mass: 333.05500469
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2cc(c(cc2)O)Cl)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C12H16ClN3O4S/c13-10-7-9(1-2-11(10)17)8-12(18)15-3-5-16(6-4-15)21(14,19)20/h1-2,7,17H,3-6,8H2,(H2,14,19,20)
• InChIKey: BKZFLOYUTZIZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide
• Synonyms: 4-[(3-chloro-4-hydroxyphenyl)acetyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.933112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3367067
• LogD (pH = 7.4): -0.44585097
• Log P: -0.33511868
• Molar Refractivity: 78.4639 cm^3
• Polarizability: 31.334272 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -1.59
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 2