2-(piperazine-1-sulfonyl)benzonitrile

• ChemBase ID: 234090
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: S(=O)(=O)(N1CCNCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H13N3O2S/c12-9-10-3-1-2-4-11(10)17(15,16)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• InChIKey: GLLOIWSZCWBVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazine-1-sulfonyl)benzonitrile
• IUPAC Traditional name: 2-(piperazine-1-sulfonyl)benzonitrile
• Synonyms: 2-(piperazin-1-ylsulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD05262730
• PubChem SID: 164290000
• PubChem CID: 2106582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3148477
• LogD (pH = 7.4): 0.14820595
• Log P: 0.34679654
• Molar Refractivity: 64.4863 cm^3
• Polarizability: 25.620188 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%