1-(5-bromanyl-2-methoxy-phenyl)sulfonyl-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium

Systemtic Name: 1-(5-bromanyl-2-methoxy-phenyl)sulfonyl-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium Openeye Name: 1-(5-bromo-2-methoxy-phenyl)sulfonyl-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium CAS Name: 1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium IUPAC Name: 1-(5-bromo-2-methoxyphenyl)sulfonyl-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium Traditional Name: 1-(5-bromo-2-methoxy-phenyl)sulfonyl-4-(4-fluorobenzyl)-1,4-diazepan-4-ium Formula: C19H23BrFN2O3S+ MolecularWeight: 458.364923

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

Isomeric SMILES

COC1=C(C=C(C=C1)Br)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C19H22BrFN2O3S/c1-26-18-8-5-16(20)13-19(18)27(24,25)23-10-2-9-22(11-12-23)14-15-3-6-17(21)7-4-15/h3-8,13H,2,9-12,14H2,1H3/p+1