N-[2-[1,1-bis(oxidanylidene)thiolan-3-yl]-5-tert-butyl-pyrazol-3-yl]-2-bromanyl-benzamide

Systemtic Name: N-[2-[1,1-bis(oxidanylidene)thiolan-3-yl]-5-tert-butyl-pyrazol-3-yl]-2-bromanyl-benzamide Openeye Name: 2-bromo-N-[5-tert-butyl-2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]benzamide CAS Name: 2-bromo-N-[5-tert-butyl-2-(1,1-dioxo-3-thiolanyl)-3-pyrazolyl]benzamide IUPAC Name: 2-bromo-N-[5-tert-butyl-2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]benzamide Traditional Name: 2-bromo-N-[5-tert-butyl-2-(1,1-diketothiolan-3-yl)pyrazol-3-yl]benzamide Formula: C18H22BrN3O3S MolecularWeight: 440.35458

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NN(C(=C1)NC(=O)C2=CC=CC=C2Br)C3CCS(=O)(=O)C3

Isomeric SMILES

CC(C)(C)C1=NN(C(=C1)NC(=O)C2=CC=CC=C2Br)C3CCS(=O)(=O)C3

InChI

InChI=1S/C18H22BrN3O3S/c1-18(2,3)15-10-16(20-17(23)13-6-4-5-7-14(13)19)22(21-15)12-8-9-26(24,25)11-12/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,23)