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

Systemtic Name: [2-[(2-fluoranyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(2-fluoro-5-nitro-anilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(2-fluoro-5-nitro-anilino)-2-keto-ethyl] ester Formula: C22H24FN3O8S MolecularWeight: 509.504663

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24FN3O8S/c1-33-19-9-6-15(12-20(19)35(31,32)25-10-4-2-3-5-11-25)22(28)34-14-21(27)24-18-13-16(26(29)30)7-8-17(18)23/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,24,27)