4-methyl-N-[2-(piperazin-1-yl)ethyl]benzene-1-sulfonamide dihydrochloride

• ChemBase ID: 271666
• Molecular Formular: C13H23Cl2N3O2S
• Molecular Mass: 356.31162
• Monoisotopic Mass: 355.08880335
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H21N3O2S.2ClH/c1-12-2-4-13(5-3-12)19(17,18)15-8-11-16-9-6-14-7-10-16;;/h2-5,14-15H,6-11H2,1H3;2*1H
• InChIKey: MEQKFMOGFJWSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(piperazin-1-yl)ethyl]benzene-1-sulfonamide dihydrochloride
• IUPAC Traditional name: 4-methyl-N-[2-(piperazin-1-yl)ethyl]benzenesulfonamide dihydrochloride
• Synonyms: 4-methyl-N-[2-(piperazin-1-yl)ethyl]benzene-1-sulfonamide dihydrochloride

Database IDs

• MDL Number: MFCD18089402
• PubChem SID: 164327576
• PubChem CID: 50988318

CALCULATED PROPERTIES

• Acid pKa: 10.427521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3183787
• LogD (pH = 7.4): -1.0047642
• Log P: 0.60912347
• Molar Refractivity: 76.9283 cm^3
• Polarizability: 30.73918 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%