N-tert-butyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Formula: C18H27F3N3O3S+ MolecularWeight: 422.48549

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F

InChI

InChI=1S/C18H26F3N3O3S/c1-17(2,3)22-16(25)13-23-9-4-10-24(12-11-23)28(26,27)15-7-5-14(6-8-15)18(19,20)21/h5-8H,4,9-13H2,1-3H3,(H,22,25)/p+1