2-nitro-3-[1-(phenylmethyl)piperidin-4-yl]benzenesulfonic acid

Systemtic Name: 2-nitro-3-[1-(phenylmethyl)piperidin-4-yl]benzenesulfonic acid Openeye Name: 3-(1-benzyl-4-piperidyl)-2-nitro-benzenesulfonic acid CAS Name: 2-nitro-3-[1-(phenylmethyl)-4-piperidinyl]benzenesulfonic acid IUPAC Name: 3-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonic acid Traditional Name: 3-(1-benzyl-4-piperidyl)-2-nitro-besylic acid Formula: C18H20N2O5S MolecularWeight: 376.4268

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C2=C(C(=CC=C2)S(=O)(=O)O)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1CN(CCC1C2=C(C(=CC=C2)S(=O)(=O)O)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C18H20N2O5S/c21-20(22)18-16(7-4-8-17(18)26(23,24)25)15-9-11-19(12-10-15)13-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,23,24,25)