1-(2-methoxy-5-methylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 11525
• Molecular Formular: C12H19ClN2O3S
• Molecular Mass: 306.80886
• Monoisotopic Mass: 306.08049116
• SMILES: C1NCCN(C1)S(=O)(=O)c1cc(ccc1OC)C.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C12H18N2O3S.ClH/c1-10-3-4-11(17-2)12(9-10)18(15,16)14-7-5-13-6-8-14;/h3-4,9,13H,5-8H2,1-2H3;1H
• InChIKey: GYUGXVLUDPOPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylbenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methoxy-5-methylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-(2-Methoxy-5-methyl-benzenesulfonyl)-piperazine hydrochloride

Database IDs

• MDL Number: MFCD03540914
• PubChem SID: 160974832
• PubChem CID: 45074764

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81519324
• LogD (pH = 7.4): 0.6478601
• Log P: 0.8464505
• Molar Refractivity: 70.2691 cm^3
• Polarizability: 28.06954 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false