[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propanoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propanoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propanoate CAS Name: 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate Traditional Name: 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propionic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C22H29N3O8S MolecularWeight: 495.54596

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C22H29N3O8S/c1-32-19-3-2-17(9-18(19)25(28)29)34(30,31)23-5-4-21(27)33-13-20(26)24-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,14-16,23H,4-8,10-13H2,1H3,(H,24,26)