4-[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]oxybenzenesulfonic acid

Systemtic Name: 4-[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitro-pyrimidin-4-yl]oxybenzenesulfonic acid Openeye Name: 4-[6-(4-ethoxycarbonyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]oxybenzenesulfonic acid CAS Name: 4-[[6-(4-ethoxycarbonyl-1-piperidinyl)-5-nitro-4-pyrimidinyl]oxy]benzenesulfonic acid IUPAC Name: 4-[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]oxybenzenesulfonic acid Traditional Name: 4-[6-(4-carbethoxypiperidino)-5-nitro-pyrimidin-4-yl]oxybesylic acid Formula: C18H20N4O8S MolecularWeight: 452.4384

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)OC3=CC=C(C=C3)S(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C(=NC=N2)OC3=CC=C(C=C3)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H20N4O8S/c1-2-29-18(23)12-7-9-21(10-8-12)16-15(22(24)25)17(20-11-19-16)30-13-3-5-14(6-4-13)31(26,27)28/h3-6,11-12H,2,7-10H2,1H3,(H,26,27,28)