1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperazine

• ChemBase ID: 254208
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: S(=O)(=O)(c1ccn(c1)C)N1CCNCC1
• Canonical SMILES: Cn1ccc(c1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C9H15N3O2S/c1-11-5-2-9(8-11)15(13,14)12-6-3-10-4-7-12/h2,5,8,10H,3-4,6-7H2,1H3
• InChIKey: IGIZBRZOHDBBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperazine
• IUPAC Traditional name: 1-(1-methylpyrrol-3-ylsulfonyl)piperazine
• Synonyms: 1-[(1-methyl-1H-pyrrol-3-yl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD09802108
• PubChem SID: 164310118
• PubChem CID: 17511955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8673837
• LogD (pH = 7.4): -0.40433004
• Log P: -0.20573947
• Molar Refractivity: 58.4202 cm^3
• Polarizability: 23.275938 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.441

Product Information

• Purity: 95%