4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate

Systemtic Name: 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate Openeye Name: 4-[(4-fluorophenyl)methyl]-N-(p-tolylsulfonyl)-1,4-diazepan-4-ium-1-carboximidate CAS Name: 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate IUPAC Name: 4-[(4-fluorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepan-4-ium-1-carboximidate Traditional Name: 4-(4-fluorobenzyl)-N-tosyl-1,4-diazepan-4-ium-1-carboximidate Formula: C20H24FN3O3S MolecularWeight: 405.486263

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N=C(N2CCC[NH+](CC2)CC3=CC=C(C=C3)F)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N=C(N2CCC[NH+](CC2)CC3=CC=C(C=C3)F)[O-]

InChI

InChI=1S/C20H24FN3O3S/c1-16-3-9-19(10-4-16)28(26,27)22-20(25)24-12-2-11-23(13-14-24)15-17-5-7-18(21)8-6-17/h3-10H,2,11-15H2,1H3,(H,22,25)