[(2S)-1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [(1S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [(2S)-1-[4-(benzenesulfonyl)-1-piperazinyl]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [(1S)-2-(4-besylpiperazino)-2-keto-1-methyl-ethyl] ester Formula: C22H26N4O7S MolecularWeight: 490.52944

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)N(C)C)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O7S/c1-16(33-22(28)17-9-10-19(23(2)3)20(15-17)26(29)30)21(27)24-11-13-25(14-12-24)34(31,32)18-7-5-4-6-8-18/h4-10,15-16H,11-14H2,1-3H3/t16-/m0/s1