3-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-4-methoxybenzoic acid

• ChemBase ID: 228728
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CC(C)CC(C1)C)C(=O)O
• InChI: InChI=1S/C15H21NO5S/c1-10-6-11(2)9-16(8-10)22(19,20)14-7-12(15(17)18)4-5-13(14)21-3/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,17,18)
• InChIKey: RNKHACHBXOIHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(3,5-dimethylpiperidin-1-ylsulfonyl)-4-methoxybenzoic acid
• Synonyms: 3-(3,5-Dimethyl-piperidine-1-sulfonyl)-4-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD06660481
• PubChem SID: 164284638
• PubChem CID: 4868331

CALCULATED PROPERTIES

• Acid pKa: 4.056806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6518271
• LogD (pH = 7.4): -1.0187343
• Log P: 2.106852
• Molar Refractivity: 82.8139 cm^3
• Polarizability: 32.679844 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%