3-{4-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}propanoic acid

• ChemBase ID: 264221
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(N1CCN(CC1)CC)c1ccc(cc1)CCC(=O)O
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C15H22N2O4S/c1-2-16-9-11-17(12-10-16)22(20,21)14-6-3-13(4-7-14)5-8-15(18)19/h3-4,6-7H,2,5,8-12H2,1H3,(H,18,19)
• InChIKey: VNDFCRJSZVJISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}propanoic acid
• IUPAC Traditional name: 3-[4-(4-ethylpiperazin-1-ylsulfonyl)phenyl]propanoic acid
• Synonyms: 3-{4-[(4-ethylpiperazine-1-)sulfonyl]phenyl}propanoic acid

Database IDs

• MDL Number: MFCD13196285
• PubChem SID: 164320131
• PubChem CID: 7516366

CALCULATED PROPERTIES

• Acid pKa: 2.977353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3712801
• LogD (pH = 7.4): -2.0489216
• Log P: -1.3330554
• Molar Refractivity: 84.7166 cm^3
• Polarizability: 33.519505 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.136

Product Information

• Purity: 95%