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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate CAS Name: 4-methoxy-3-nitrobenzoic acid [2-[3-(1-azepanylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate Traditional Name: 4-methoxy-3-nitro-benzoic acid [2-[3-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl] ester Formula: C22H25N3O8S MolecularWeight: 491.5142

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O8S/c1-32-20-10-9-16(13-19(20)25(28)29)22(27)33-15-21(26)23-17-7-6-8-18(14-17)34(30,31)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,26)