ethyl 4-(piperazine-1-sulfonyl)benzoate

• ChemBase ID: 231859
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C13H18N2O4S/c1-2-19-13(16)11-3-5-12(6-4-11)20(17,18)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
• InChIKey: KFTOZEVPVNVAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(piperazine-1-sulfonyl)benzoate
• IUPAC Traditional name: ethyl 4-(piperazine-1-sulfonyl)benzoate
• Synonyms: 4-(Piperazine-1-sulfonyl)-benzoic acid ethyl ester

Database IDs

• MDL Number: MFCD03983092
• PubChem SID: 164287769
• PubChem CID: 2367439

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8106594
• LogD (pH = 7.4): 0.65239453
• Log P: 0.8509853
• Molar Refractivity: 75.5386 cm^3
• Polarizability: 30.074436 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%