N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 74351
• Molecular Formular: C6H15N3O2S
• Molecular Mass: 193.2672
• Monoisotopic Mass: 193.08849774
• SMILES: S(=O)(=O)(N1CCNCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C6H15N3O2S/c1-8(2)12(10,11)9-5-3-7-4-6-9/h7H,3-6H2,1-2H3
• InChIKey: NQZDGTYTTVHKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: N,N-dimethylpiperazine-1-sulfonamide; 1-(N,N-Dimethylsulphamoyl)piperazine; N,N-Dimethylpiperazine-1-sulphonamide; Piperazine-1-sulfonic acid dimethylamide

Database IDs

• CAS Number: 98961-97-8
• MDL Number: MFCD04972523
• PubChem SID: 162039270
• PubChem CID: 1094966

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.291329
• LogD (pH = 7.4): -1.830026
• Log P: -1.6325281
• Molar Refractivity: 47.1838 cm^3
• Polarizability: 19.464231 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C
• Partition Coefficient: -2.197
• Hydrophobicity(logP): -0.386

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%; 98%