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

Systemtic Name: N-tert-butyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Openeye Name: N-tert-butyl-3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide CAS Name: N-tert-butyl-3-nitro-4-[4-(3-pyridinylmethyl)-1-piperazin-4-iumyl]benzenesulfonamide IUPAC Name: N-tert-butyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Traditional Name: N-tert-butyl-3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Formula: C20H28N5O4S+ MolecularWeight: 434.53242

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N5O4S/c1-20(2,3)22-30(28,29)17-6-7-18(19(13-17)25(26)27)24-11-9-23(10-12-24)15-16-5-4-8-21-14-16/h4-8,13-14,22H,9-12,15H2,1-3H3/p+1