N-(butan-2-yl)-1-(2-cyanophenyl)-N-methylmethanesulfonamide

• ChemBase ID: 243303
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(N(C(CC)C)C)Cc1c(C#N)cccc1
• Canonical SMILES: CCC(N(S(=O)(=O)Cc1ccccc1C#N)C)C
• InChI: InChI=1S/C13H18N2O2S/c1-4-11(2)15(3)18(16,17)10-13-8-6-5-7-12(13)9-14/h5-8,11H,4,10H2,1-3H3
• InChIKey: OUYYITNOCRYJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-1-(2-cyanophenyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: 1-(2-cyanophenyl)-N-methyl-N-(sec-butyl)methanesulfonamide
• Synonyms: N-(butan-2-yl)-1-(2-cyanophenyl)-N-methylmethanesulfonamide

Database IDs

• MDL Number: MFCD11528555
• PubChem SID: 164299213
• PubChem CID: 43273074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9407665
• LogD (pH = 7.4): 1.9407665
• Log P: 1.9407665
• Molar Refractivity: 72.0097 cm^3
• Polarizability: 28.516161 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%