Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


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Molecular Formula: C11H14N2O2S

Natural Isotopic Abundance Mass: 238.3060599999999

Mono-Isotopic Molecular Masses:

  • C12N14: 238.077598698
  • C13N14: 249.11450191600005
  • C12N15: 240.071668484
  • C13N15: 251.10857170200006

InChI string: InChI=1S/C11H14N2O2S/c1-10-4-6-11(7-5-10)16(14,15)13(2)9-3-8-12/h4-7H,3,9H2,1-2H3

IUPAC: N-(2-cyanoethyl)-N,4-dimethylbenzenesulfonamide

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,