methyl 2-[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylethanoate

Systemtic Name: methyl 2-[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylethanoate Openeye Name: methyl 2-[4-(isopropylamino)-3-nitro-phenyl]sulfonylacetate CAS Name: 2-[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylacetic acid methyl ester IUPAC Name: methyl 2-[3-nitro-4-(propan-2-ylamino)phenyl]sulfonylacetate Traditional Name: 2-[4-(isopropylamino)-3-nitro-phenyl]sulfonylacetic acid methyl ester Formula: C12H16N2O6S MolecularWeight: 316.33024

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1=C(C=C(C=C1)S(=O)(=O)CC(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC(C)NC1=C(C=C(C=C1)S(=O)(=O)CC(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C12H16N2O6S/c1-8(2)13-10-5-4-9(6-11(10)14(16)17)21(18,19)7-12(15)20-3/h4-6,8,13H,7H2,1-3H3