1-(4-methylsulfonyl-2-nitro-phenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium

Systemtic Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium Openeye Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-4-(3-pyridylmethyl)piperazin-4-ium CAS Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-(3-pyridinylmethyl)piperazin-4-ium IUPAC Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazin-4-ium Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-(3-pyridylmethyl)piperazin-4-ium Formula: C17H21N4O4S+ MolecularWeight: 377.43804

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20N4O4S/c1-26(24,25)15-4-5-16(17(11-15)21(22)23)20-9-7-19(8-10-20)13-14-3-2-6-18-12-14/h2-6,11-12H,7-10,13H2,1H3/p+1