2-(4-methylbenzenesulfonyl)-2,6-diazaspiro[3.3]heptane

• ChemBase ID: 117106
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: S(=O)(=O)(N1CC2(C1)CNC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2(C1)CNC2
• InChI: InChI=1S/C12H16N2O2S/c1-10-2-4-11(5-3-10)17(15,16)14-8-12(9-14)6-13-7-12/h2-5,13H,6-9H2,1H3
• InChIKey: GOQYFDVOQJGXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-2,6-diazaspiro[3.3]heptane
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-2,6-diazaspiro[3.3]heptane
• Synonyms: 2-[(4-methylphenyl)sulfonyl]-2,6-diazaspiro[3.3]heptane

Database IDs

• CAS Number: 13573-28-9
• MDL Number: MFCD18207188
• PubChem SID: 162102393
• PubChem CID: 56724848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5316298
• LogD (pH = 7.4): -1.7683568
• Log P: 0.6828934
• Molar Refractivity: 66.4264 cm^3
• Polarizability: 26.647982 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.028

Product Information

• Purity: 95%