5-(piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 241247
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)C(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H22N2O4S/c19-16(20)14-12-13(6-7-15(14)17-8-4-5-9-17)23(21,22)18-10-2-1-3-11-18/h6-7,12H,1-5,8-11H2,(H,19,20)
• InChIKey: CVQIKJWNPWDPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-(piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 5-(piperidin-1-ylsulfonyl)-2-pyrrolidin-1-ylbenzoic acid

Database IDs

• MDL Number: MFCD06364943
• PubChem SID: 164297157
• PubChem CID: 2565885

CALCULATED PROPERTIES

• Acid pKa: 4.1621323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6927537
• LogD (pH = 7.4): -1.0111601
• Log P: 2.048419
• Molar Refractivity: 89.3771 cm^3
• Polarizability: 34.23732 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%