N-[(4-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-ethanamide

Systemtic Name: N-[(4-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-ethanamide Openeye Name: N-[(4-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-acetamide CAS Name: N-[(4-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methylacetamide IUPAC Name: N-[(4-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methylacetamide Traditional Name: N-(4-bromobenzyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-acetamide Formula: C21H26BrFN3O3S+ MolecularWeight: 499.416843

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)Br)C(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CN(CC1=CC=C(C=C1)Br)C(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H25BrFN3O3S/c1-24(15-17-3-5-18(22)6-4-17)21(27)16-25-11-2-12-26(14-13-25)30(28,29)20-9-7-19(23)8-10-20/h3-10H,2,11-16H2,1H3/p+1