[(2S)-1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-piperidin-1-ylsulfonylbenzoate

Systemtic Name: [(2S)-1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-piperidin-1-ylsulfonylbenzoate Openeye Name: [(1S)-1-methyl-2-(3-nitroanilino)-2-oxo-ethyl] 4-(1-piperidylsulfonyl)benzoate CAS Name: 4-(1-piperidinylsulfonyl)benzoic acid [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-piperidinosulfonylbenzoic acid [(1S)-2-keto-1-methyl-2-(3-nitroanilino)ethyl] ester Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3

InChI

InChI=1S/C21H23N3O7S/c1-15(20(25)22-17-6-5-7-18(14-17)24(27)28)31-21(26)16-8-10-19(11-9-16)32(29,30)23-12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3,(H,22,25)/t15-/m0/s1