4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide

Systemtic Name: 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide Openeye Name: 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide CAS Name: 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-N-methyl-3-nitrobenzenesulfonamide IUPAC Name: 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-N-methyl-3-nitrobenzenesulfonamide Traditional Name: 4-[4-(4-chlorobenzyl)-1,4-diazepan-4-ium-1-yl]-N-methyl-3-nitro-benzenesulfonamide Formula: C19H24ClN4O4S+ MolecularWeight: 439.93626

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Descriptors Computed from Structure

Canonical SMILES:

CNS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH+](CC2)CC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH+](CC2)CC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C19H23ClN4O4S/c1-21-29(27,28)17-7-8-18(19(13-17)24(25)26)23-10-2-9-22(11-12-23)14-15-3-5-16(20)6-4-15/h3-8,13,21H,2,9-12,14H2,1H3/p+1