[(2S)-1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [(2S)-1-[(3-nitrophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [(1S)-1-methyl-2-(3-nitroanilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [(1S)-2-keto-1-methyl-2-(3-nitroanilino)ethyl] ester Formula: C22H25N3O7S MolecularWeight: 475.5148

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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)N3CCCCCC3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H25N3O7S/c1-16(21(26)23-18-7-6-8-19(15-18)25(28)29)32-22(27)17-9-11-20(12-10-17)33(30,31)24-13-4-2-3-5-14-24/h6-12,15-16H,2-5,13-14H2,1H3,(H,23,26)/t16-/m0/s1