3-[(4-benzylpiperazin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 228521
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22)
• InChIKey: DXJNRHDOUFXHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzylpiperazin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(4-benzylpiperazin-1-ylsulfonyl)benzoic acid
• Synonyms: 3-(4-Benzyl-piperazine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD02706751
• PubChem SID: 164284431
• PubChem CID: 2318448

CALCULATED PROPERTIES

• Acid pKa: 3.6514819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07803634
• LogD (pH = 7.4): -0.9731947
• Log P: -0.037344616
• Molar Refractivity: 95.9282 cm^3
• Polarizability: 37.53684 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 164°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%