4-[3-(aminomethyl)benzenesulfonyl]piperazin-2-one hydrochloride

• ChemBase ID: 265599
• Molecular Formular: C11H16ClN3O3S
• Molecular Mass: 305.78104
• Monoisotopic Mass: 305.06009007
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)N1CCNC(=O)C1.Cl
• InChI: InChI=1S/C11H15N3O3S.ClH/c12-7-9-2-1-3-10(6-9)18(16,17)14-5-4-13-11(15)8-14;/h1-3,6H,4-5,7-8,12H2,(H,13,15);1H
• InChIKey: DRYGPFLFDSAPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(aminomethyl)benzenesulfonyl]piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-[3-(aminomethyl)benzenesulfonyl]piperazin-2-one hydrochloride
• Synonyms: 4-{[3-(aminomethyl)benzene]sulfonyl}piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD14705802
• PubChem SID: 164321509
• PubChem CID: 47002464

CALCULATED PROPERTIES

• Acid pKa: 13.37323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.993656
• LogD (pH = 7.4): -2.5983894
• Log P: -1.124411
• Molar Refractivity: 67.3172 cm^3
• Polarizability: 26.86113 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%