(4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propanoate

Systemtic Name: (4-oxidanylidene-1,2,3-benzotriazin-3-yl)methyl 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propanoate Openeye Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propanoate CAS Name: 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester IUPAC Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate Traditional Name: 3-[(4-methoxy-3-nitro-phenyl)sulfonylamino]propionic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester Formula: C18H17N5O8S MolecularWeight: 463.42128

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)OCN2C(=O)C3=CC=CC=C3N=N2)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)NCCC(=O)OCN2C(=O)C3=CC=CC=C3N=N2)[N+](=O)[O-]

InChI

InChI=1S/C18H17N5O8S/c1-30-16-7-6-12(10-15(16)23(26)27)32(28,29)19-9-8-17(24)31-11-22-18(25)13-4-2-3-5-14(13)20-21-22/h2-7,10,19H,8-9,11H2,1H3