N,N-diethylpiperazine-1-sulfonamide

• ChemBase ID: 114883
• Molecular Formular: C8H19N3O2S
• Molecular Mass: 221.32036
• Monoisotopic Mass: 221.11979786
• SMILES: S(=O)(=O)(N1CCNCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCNCC1)CC
• InChI: InChI=1S/C8H19N3O2S/c1-3-10(4-2)14(12,13)11-7-5-9-6-8-11/h9H,3-8H2,1-2H3
• InChIKey: QUYMXIDXMJTALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylpiperazine-1-sulfonamide
• IUPAC Traditional name: N,N-diethylpiperazine-1-sulfonamide
• Synonyms: Piperazine-1-sulfonic acid diethylamide; N,N-diethylpiperazine-1-sulfonamide

Database IDs

• CAS Number: 98545-23-4
• MDL Number: MFCD08239624
• PubChem SID: 162099831
• PubChem CID: 9167360

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5777123
• LogD (pH = 7.4): -1.11641
• Log P: -0.9189121
• Molar Refractivity: 56.681 cm^3
• Polarizability: 23.12652 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.515
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%; 95+%