[(2S)-1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl] 2-nitrobenzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl] 2-nitrobenzoate Openeye Name: [(1S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-2-oxo-ethyl] 2-nitrobenzoate CAS Name: 2-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] 2-nitrobenzoate Traditional Name: 2-nitrobenzoic acid [(1S)-2-(4-besylpiperazino)-2-keto-1-methyl-ethyl] ester Formula: C20H21N3O7S MolecularWeight: 447.46164

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O7S/c1-15(30-20(25)17-9-5-6-10-18(17)23(26)27)19(24)21-11-13-22(14-12-21)31(28,29)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3/t15-/m0/s1