1-(morpholine-4-sulfonyl)-1,4-diazepane

• ChemBase ID: 121069
• Molecular Formular: C9H19N3O3S
• Molecular Mass: 249.33046
• Monoisotopic Mass: 249.11471248
• SMILES: S(=O)(=O)(N1CCOCC1)N1CCNCCC1
• Canonical SMILES: O=S(=O)(N1CCCNCC1)N1CCOCC1
• InChI: InChI=1S/C9H19N3O3S/c13-16(14,12-6-8-15-9-7-12)11-4-1-2-10-3-5-11/h10H,1-9H2
• InChIKey: SWIILVWKJLSFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholine-4-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(morpholine-4-sulfonyl)-1,4-diazepane
• Synonyms: 1-(4-morpholinylsulfonyl)-1,4-diazepane; 4-((1,4-diazepan-1-yl)sulfonyl)morpholine

Database IDs

• MDL Number: MFCD11168870
• PubChem SID: 162215422
• PubChem CID: 11118448

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.912358
• LogD (pH = 7.4): -3.6165292
• Log P: -1.7910687
• Molar Refractivity: 61.1237 cm^3
• Polarizability: 24.973068 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true