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

Systemtic Name: N-[(2-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-ethanamide Openeye Name: N-[(2-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-acetamide CAS Name: N-[(2-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methylacetamide IUPAC Name: N-[(2-bromophenyl)methyl]-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methylacetamide Traditional Name: N-(2-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=CC=C1Br)C(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CN(CC1=CC=CC=C1Br)C(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H25BrFN3O3S/c1-24(15-17-5-2-3-6-20(17)22)21(27)16-25-11-4-12-26(14-13-25)30(28,29)19-9-7-18(23)8-10-19/h2-3,5-10H,4,11-16H2,1H3/p+1