1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-(4-chloranyl-2,5-dimethyl-phenyl)sulfonyl-1,4-diazepan-1-ium

Systemtic Name: 1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-(4-chloranyl-2,5-dimethyl-phenyl)sulfonyl-1,4-diazepan-1-ium Openeye Name: 1-[(4-bromo-2-fluoro-phenyl)methyl]-4-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-1,4-diazepan-1-ium CAS Name: 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-ium IUPAC Name: 1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-ium Traditional Name: 1-(4-bromo-2-fluoro-benzyl)-4-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-1,4-diazepan-1-ium Formula: C20H24BrClFN2O2S+ MolecularWeight: 490.837163

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)C)S(=O)(=O)N2CCC[NH+](CC2)CC3=C(C=C(C=C3)Br)F

Isomeric SMILES

CC1=CC(=C(C=C1Cl)C)S(=O)(=O)N2CCC[NH+](CC2)CC3=C(C=C(C=C3)Br)F

InChI

InChI=1S/C20H23BrClFN2O2S/c1-14-11-20(15(2)10-18(14)22)28(26,27)25-7-3-6-24(8-9-25)13-16-4-5-17(21)12-19(16)23/h4-5,10-12H,3,6-9,13H2,1-2H3/p+1