azepane-1-sulfonamide

• ChemBase ID: 267759
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: S(=O)(=O)(N1CCCCCC1)N
• Canonical SMILES: NS(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C6H14N2O2S/c7-11(9,10)8-5-3-1-2-4-6-8/h1-6H2,(H2,7,9,10)
• InChIKey: GOWDFSKVUJAHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane-1-sulfonamide
• IUPAC Traditional name: azepane-1-sulfonamide
• Synonyms: azepane-1-sulfonamide

Database IDs

• MDL Number: MFCD03078356
• PubChem SID: 164323669
• PubChem CID: 192792

CALCULATED PROPERTIES

• Acid pKa: 11.239616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24901769
• LogD (pH = 7.4): -0.24907266
• Log P: -0.24901699
• Molar Refractivity: 43.378 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%