[2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl] 2-morpholino-5-nitro-benzoate CAS Name: 2-(4-morpholinyl)-5-nitrobenzoic acid [2-[3-(1-azepanylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate Traditional Name: 2-morpholino-5-nitro-benzoic acid [2-[3-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl] ester Formula: C25H30N4O8S MolecularWeight: 546.5927

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCOCC4

InChI

InChI=1S/C25H30N4O8S/c30-24(26-19-6-5-7-21(16-19)38(34,35)28-10-3-1-2-4-11-28)18-37-25(31)22-17-20(29(32)33)8-9-23(22)27-12-14-36-15-13-27/h5-9,16-17H,1-4,10-15,18H2,(H,26,30)