1-(piperazine-1-sulfonyl)azepane

• ChemBase ID: 120997
• Molecular Formular: C10H21N3O2S
• Molecular Mass: 247.35764
• Monoisotopic Mass: 247.13544793
• SMILES: S(=O)(=O)(N1CCNCC1)N1CCCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCCC1)N1CCNCC1
• InChI: InChI=1S/C10H21N3O2S/c14-16(15,13-9-5-11-6-10-13)12-7-3-1-2-4-8-12/h11H,1-10H2
• InChIKey: KOSLPARFJCNPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08059592
• PubChem SID: 162215350
• PubChem CID: 2985870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9963934
• LogD (pH = 7.4): -0.53509116
• Log P: -0.33759323
• Molar Refractivity: 63.9268 cm^3
• Polarizability: 26.076332 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%