4-(2-aminoethyl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 117734
• Molecular Formular: C8H20N4O2S
• Molecular Mass: 236.335
• Monoisotopic Mass: 236.1306969
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)N(C)C
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H20N4O2S/c1-10(2)15(13,14)12-7-5-11(4-3-9)6-8-12/h3-9H2,1-2H3
• InChIKey: FZCAHTIUYPZIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-(2-aminoethyl)-N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: 4-(2-aminoethyl)-N,N-dimethylpiperazine-1-sulfonamide

Database IDs

• MDL Number: MFCD10016000
• PubChem SID: 162102524
• PubChem CID: 28705828

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.034163
• LogD (pH = 7.4): -3.9858134
• Log P: -2.046464
• Molar Refractivity: 60.4283 cm^3
• Polarizability: 24.655998 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.845

Product Information

• Purity: 95+%