1-(5-chloro-2-methoxybenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 23951
• Molecular Formular: C11H16Cl2N2O3S
• Molecular Mass: 327.22734
• Monoisotopic Mass: 326.02586874
• SMILES: c1(c(ccc(c1)Cl)OC)S(=O)(=O)N1CCNCC1.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCNCC1)Cl.Cl
• InChI: InChI=1S/C11H15ClN2O3S.ClH/c1-17-10-3-2-9(12)8-11(10)18(15,16)14-6-4-13-5-7-14;/h2-3,8,13H,4-7H2,1H3;1H
• InChIKey: SZDDFDUHXFLUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxybenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(5-chloro-2-methoxybenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-(5-Chloro-2-methoxy-benzenesulfonyl)-piperazine hydrochloride

Database IDs

• MDL Number: MFCD03540917
• PubChem SID: 160987258
• PubChem CID: 46743495

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72457
• LogD (pH = 7.4): 0.73848337
• Log P: 0.93707377
• Molar Refractivity: 70.0327 cm^3
• Polarizability: 28.226732 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