Journal
CHEMISTRYMETHODS
Volume 1, Issue 11, Pages 484-490Publisher
WILEY
DOI: 10.1002/cmtd.202100053
Keywords
Bayesian optimization; flow; Gaussian process model; sulfamide; sulfuryl chloride
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Funding
- Platform Project for Supporting Drug Discovery and Life Science Research (Basis for Supporting Innovative Drug Discovery and Life Science Research: BINDS) from the Japan Agency for Medical Research and Development (AMED) [JP20am0101099]
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This study demonstrates a rapid and mild continuous synthesis of unsymmetrical sulfamides from sulfuryl chloride. By using a machine learning approach based on BO, high-yield reaction conditions were successfully identified.
Bayesian optimization (BO) is regarded as an efficient approach that can identify optimal conditions using a restricted number of experiments. Despite demonstrated potential of BO, applications of BO-based approaches in synthetic organic chemistry remain limited. Herein, we achieved the first rapid and mild (5.1s, 20 degrees C) one-flow synthesis of unsymmetrical sulfamides from inexpensive sulfuryl chloride. Undesired reactions were successfully suppressed and the risk in handling sulfuryl chloride was minimized by the use of micro-flow technology. The reaction conditions producing >= 75% yield were identified by a machine learning approach based on BO. It was demonstrated that BO produced the desired reaction conditions with a small number of experiments (19 and 10 experiments) in the entire search space (10,500 combinations of reaction conditions). Gaussian process (GP) models produced by BO provided the relationships between combinations of reaction parameters and outputs (RCRPO).
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