N-methyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide

Systemtic Name: N-methyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Openeye Name: N-methyl-3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide CAS Name: N-methyl-3-nitro-4-[4-(3-pyridinylmethyl)-1-piperazin-4-iumyl]benzenesulfonamide IUPAC Name: N-methyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Traditional Name: N-methyl-3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Formula: C17H22N5O4S+ MolecularWeight: 392.45268

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Descriptors Computed from Structure

Canonical SMILES:

CNS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CN=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CNS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CN=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H21N5O4S/c1-18-27(25,26)15-4-5-16(17(11-15)22(23)24)21-9-7-20(8-10-21)13-14-3-2-6-19-12-14/h2-6,11-12,18H,7-10,13H2,1H3/p+1