1,4-diazepane-1-sulfonamide

• ChemBase ID: 272978
• Molecular Formular: C5H13N3O2S
• Molecular Mass: 179.24062
• Monoisotopic Mass: 179.07284767
• SMILES: S(=O)(=O)(N1CCNCCC1)N
• Canonical SMILES: NS(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C5H13N3O2S/c6-11(9,10)8-4-1-2-7-3-5-8/h7H,1-5H2,(H2,6,9,10)
• InChIKey: OWWXXNVDTAJQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepane-1-sulfonamide
• IUPAC Traditional name: 1,4-diazepane-1-sulfonamide
• Synonyms: 1,4-diazepane-1-sulfonamide

Database IDs

• MDL Number: MFCD09944819
• PubChem SID: 164328888
• PubChem CID: 24705420

CALCULATED PROPERTIES

• Acid pKa: 11.228667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.479057
• LogD (pH = 7.4): -2.745149
• Log P: -2.0199203
• Molar Refractivity: 42.2558 cm^3
• Polarizability: 17.637062 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.373

Product Information

• Purity: 95%