2-chloro-5-[(4-ethylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 228761
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(N1CCN(CC1)CC)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H17ClN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)10-3-4-12(14)11(9-10)13(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
• InChIKey: FJDYPIZFPSVWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-ethylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-(4-ethylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 2-Chloro-5-(4-ethyl-piperazine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03658021
• PubChem SID: 164284671
• PubChem CID: 2339313

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.6499476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2328337
• LogD (pH = 7.4): -1.8880086
• Log P: -1.188391
• Molar Refractivity: 80.869 cm^3
• Polarizability: 31.786549 Å^3
• Polar Surface Area: 77.92 Å^2

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%