1-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperazine

• ChemBase ID: 261825
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: S(=O)(=O)(c1c2c([nH]c1)nccc2)N1CCNCC1
• Canonical SMILES: O=S(=O)(c1c[nH]c2c1cccn2)N1CCNCC1
• InChI: InChI=1S/C11H14N4O2S/c16-18(17,15-6-4-12-5-7-15)10-8-14-11-9(10)2-1-3-13-11/h1-3,8,12H,4-7H2,(H,13,14)
• InChIKey: VTMBSTPGBSMDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperazine
• IUPAC Traditional name: 1-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperazine
• Synonyms: 1-{1H-pyrrolo[2,3-b]pyridine-3-sulfonyl}piperazine

Database IDs

• MDL Number: MFCD12913000
• PubChem SID: 164317735
• PubChem CID: 45791909

CALCULATED PROPERTIES

• Acid pKa: 12.514766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9248271
• LogD (pH = 7.4): -0.45938048
• Log P: -0.26074803
• Molar Refractivity: 67.6469 cm^3
• Polarizability: 27.441195 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%