2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117342
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)c1ccccc1
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H19N3O2S/c13-6-7-14-8-10-15(11-9-14)18(16,17)12-4-2-1-3-5-12/h1-5H,6-11,13H2
• InChIKey: RNWIDRZJZSGBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(benzenesulfonyl)piperazin-1-yl]ethanamine
• Synonyms: {2-[4-(Phenylsulfonyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD06742641
• PubChem SID: 162102462
• PubChem CID: 4742512

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9075944
• LogD (pH = 7.4): -1.862489
• Log P: 0.07676449
• Molar Refractivity: 72.0092 cm^3
• Polarizability: 28.975986 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.739

Product Information

• Purity: 95+%