4-methoxy-3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 228743
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N1CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCN(CC1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C17H19N3O5S/c1-25-14-6-5-13(17(21)22)12-15(14)26(23,24)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3,(H,21,22)
• InChIKey: AWDBPBCRHQVNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[4-(pyridin-2-yl)piperazin-1-ylsulfonyl]benzoic acid
• Synonyms: 4-Methoxy-3-(4-pyridin-2-yl-piperazine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD03653046
• PubChem SID: 164284653
• PubChem CID: 3757066

CALCULATED PROPERTIES

• Acid pKa: 4.0548964
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.03241941
• LogD (pH = 7.4): -0.9624959
• Log P: 0.01109457
• Molar Refractivity: 96.4339 cm^3
• Polarizability: 37.011253 Å^3
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%