N-(4-methylphenyl)-4-nitro-N-[(2R)-2-oxidanyl-3-piperidin-1-ium-1-yl-propyl]benzenesulfonamide

Systemtic Name: N-(4-methylphenyl)-4-nitro-N-[(2R)-2-oxidanyl-3-piperidin-1-ium-1-yl-propyl]benzenesulfonamide Openeye Name: N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-yl-propyl]-4-nitro-N-(p-tolyl)benzenesulfonamide CAS Name: N-[(2R)-2-hydroxy-3-(1-piperidin-1-iumyl)propyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide IUPAC Name: N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide Traditional Name: N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-yl-propyl]-4-nitro-N-(p-tolyl)benzenesulfonamide Formula: C21H28N3O5S+ MolecularWeight: 434.52912

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N(CC(C[NH+]2CCCCC2)O)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)N(C[C@@H](C[NH+]2CCCCC2)O)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O5S/c1-17-5-7-18(8-6-17)23(16-20(25)15-22-13-3-2-4-14-22)30(28,29)21-11-9-19(10-12-21)24(26)27/h5-12,20,25H,2-4,13-16H2,1H3/p+1/t20-/m1/s1