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

Systemtic Name: [2-[(2-fluoranyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2-fluoro-5-nitro-anilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(2-fluoro-5-nitro-anilino)-2-keto-ethyl] ester Formula: C21H22FN3O7S MolecularWeight: 479.478683

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])F

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])F

InChI

InChI=1S/C21H22FN3O7S/c22-18-10-7-16(25(28)29)13-19(18)23-20(26)14-32-21(27)15-5-8-17(9-6-15)33(30,31)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2,(H,23,26)