3-bromo-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 691869
• Molecular Formular: C12H15BrN2O4S
• Molecular Mass: 363.2275
• Monoisotopic Mass: 361.99358997
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)Br)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C12H15BrN2O4S/c1-14-2-4-15(5-3-14)20(18,19)11-7-9(12(16)17)6-10(13)8-11/h6-8H,2-5H2,1H3,(H,16,17)
• InChIKey: DORRLOPBSGXQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-bromo-5-(4-methylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 3-bromo-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5087316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0473061
• LogD (pH = 7.4): -1.9942144
• Log P: -0.98238915
• Molar Refractivity: 78.9384 cm^3
• Polarizability: 30.935896 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.21
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2