2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-sulfophenyl)carbamoyl]pyrrolidin-3-yl]ethanethioate

Systemtic Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-sulfophenyl)carbamoyl]pyrrolidin-3-yl]ethanethioate Openeye Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-sulfophenyl)carbamoyl]pyrrolidin-3-yl]ethanethioate CAS Name: 2-[1-[(4-nitrophenyl)methoxy-oxomethyl]-5-[oxo-(2-sulfoanilino)methyl]-3-pyrrolidinyl]ethanethioate IUPAC Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-sulfophenyl)carbamoyl]pyrrolidin-3-yl]ethanethioate Traditional Name: 2-[1-(4-nitrobenzyl)oxycarbonyl-5-[(2-sulfophenyl)carbamoyl]pyrrolidin-3-yl]thioacetate Formula: C21H20N3O9S2- MolecularWeight: 522.5282

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CN(C1C(=O)NC2=CC=CC=C2S(=O)(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CC(=S)[O-]

Isomeric SMILES

C1C(CN(C1C(=O)NC2=CC=CC=C2S(=O)(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CC(=S)[O-]

InChI

InChI=1S/C21H21N3O9S2/c25-19(34)10-14-9-17(20(26)22-16-3-1-2-4-18(16)35(30,31)32)23(11-14)21(27)33-12-13-5-7-15(8-6-13)24(28)29/h1-8,14,17H,9-12H2,(H,22,26)(H,25,34)(H,30,31,32)/p-1