N,N-dimethyl-1-{5-[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methanamine oxide

• ChemBase ID: 177366
• Molecular Formular: C13H22N4O5S
• Molecular Mass: 346.40258
• Monoisotopic Mass: 346.13109082
• SMILES: [N+](Cc1ccc(o1)CS(=O)CCN/C(=C/[N+](=O)[O-])/NC)([O-])(C)C
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCS(=O)Cc1ccc(o1)C[N+](C)(C)[O-]
• InChI: InChI=1S/C13H22N4O5S/c1-14-13(8-16(18)19)15-6-7-23(21)10-12-5-4-11(22-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
• InChIKey: LUDYETSZJZHPPA-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{5-[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methanamine oxide
• IUPAC Traditional name: N,N-dimethyl-1-{5-[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethanesulfinyl)methyl]furan-2-yl}methanamine oxide
• Synonyms: N-[2-[[[5-[(Dimethyloxidoamino)methyl]-2-furanyl]methyl]sulfinyl]ethyl]-N'-methyl-2-nitro-1,1-ethenediamine; Ranitidine N,S-Dioxide

Database IDs

• CAS Number: 1185237-42-6
• PubChem SID: 164233276
• PubChem CID: 45359096

CALCULATED PROPERTIES

• Acid pKa: 16.607132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9515998
• LogD (pH = 7.4): -1.9506053
• Log P: -1.9505926
• Molar Refractivity: 98.7904 cm^3
• Polarizability: 33.13071 Å^3
• Polar Surface Area: 126.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid
• Melting Point: >68°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - R120020

Ranitidine N,S-Dioxide is a possible metabolite of Ranitidine (R120000).