4-[3-nitro-4-(piperazin-1-yl)benzenesulfonyl]morpholine

• ChemBase ID: 232798
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCNCC2)cc1)N1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCNCC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H20N4O5S/c19-18(20)14-11-12(24(21,22)17-7-9-23-10-8-17)1-2-13(14)16-5-3-15-4-6-16/h1-2,11,15H,3-10H2
• InChIKey: OWLLIFOZCPRFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-nitro-4-(piperazin-1-yl)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[3-nitro-4-(piperazin-1-yl)benzenesulfonyl]morpholine
• Synonyms: 4-[(3-nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine

Database IDs

• MDL Number: MFCD04625511
• PubChem SID: 164288708
• PubChem CID: 3779124

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.6039922
• LogD (pH = 7.4): -1.0041566
• Log P: 0.32022795
• Molar Refractivity: 89.5925 cm^3
• Polarizability: 34.233253 Å^3
• Polar Surface Area: 107.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.438

Product Information

• Purity: 95%