1-(3,4-diethoxybenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 252170
• Molecular Formular: C14H23ClN2O4S
• Molecular Mass: 350.86142
• Monoisotopic Mass: 350.10670591
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(c(cc1)OCC)OCC.Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C14H22N2O4S.ClH/c1-3-19-13-6-5-12(11-14(13)20-4-2)21(17,18)16-9-7-15-8-10-16;/h5-6,11,15H,3-4,7-10H2,1-2H3;1H
• InChIKey: YNZNTFIWBXLQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxybenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3,4-diethoxybenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(3,4-diethoxyphenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD08246134
• PubChem SID: 164308080
• PubChem CID: 16296903

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7726709
• LogD (pH = 7.4): 0.69038296
• Log P: 0.8889737
• Molar Refractivity: 81.1883 cm^3
• Polarizability: 32.516224 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%
• Salt Data: HCl