methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylate

Systemtic Name: methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylate Openeye Name: methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylate CAS Name: 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-2-pyrrolecarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate Traditional Name: 5-[[4-(4-fluorobenzyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylic acid methyl ester Formula: C19H25FN3O4S+ MolecularWeight: 410.482903

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=C1S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F)C(=O)OC

Isomeric SMILES

CN1C(=CC=C1S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)F)C(=O)OC

InChI

InChI=1S/C19H24FN3O4S/c1-21-17(19(24)27-2)8-9-18(21)28(25,26)23-11-3-10-22(12-13-23)14-15-4-6-16(20)7-5-15/h4-9H,3,10-14H2,1-2H3/p+1