[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C19H18N2O9S MolecularWeight: 450.41922

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C19H18N2O9S/c1-11(18(22)20-9-12-3-5-15-16(7-12)29-10-28-15)30-19(23)13-4-6-17(31(2,26)27)14(8-13)21(24)25/h3-8,11H,9-10H2,1-2H3,(H,20,22)/t11-/m0/s1