1-[4-(4-carboxylatopiperidin-1-yl)sulfonyl-2-nitro-phenyl]piperidine-4-carboxylate

Systemtic Name: 1-[4-(4-carboxylatopiperidin-1-yl)sulfonyl-2-nitro-phenyl]piperidine-4-carboxylate Openeye Name: 1-[4-[(4-carboxylato-1-piperidyl)sulfonyl]-2-nitro-phenyl]piperidine-4-carboxylate CAS Name: 1-[4-[(4-carboxylato-1-piperidinyl)sulfonyl]-2-nitrophenyl]-4-piperidinecarboxylate IUPAC Name: 1-[4-(4-carboxylatopiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate Traditional Name: 1-[4-(4-carboxylatopiperidino)sulfonyl-2-nitro-phenyl]isonipecotate Formula: C18H21N3O8S-2 MolecularWeight: 439.43964

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)[O-])C2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)[O-])C2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H23N3O8S/c22-17(23)12-3-7-19(8-4-12)15-2-1-14(11-16(15)21(26)27)30(28,29)20-9-5-13(6-10-20)18(24)25/h1-2,11-13H,3-10H2,(H,22,23)(H,24,25)/p-2