tert-butyl 4-[4-(3-fluorophenyl)sulfonyl-3-nitro-phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(3-fluorophenyl)sulfonyl-3-nitro-phenyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[4-(3-fluorophenyl)sulfonyl-3-nitro-phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-(3-fluorophenyl)sulfonyl-3-nitrophenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(3-fluorophenyl)sulfonyl-3-nitrophenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-(3-fluorophenyl)sulfonyl-3-nitro-phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C22H26FN3O6S MolecularWeight: 479.521743

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=C(C=C2)S(=O)(=O)C3=CC=CC(=C3)F)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=C(C=C2)S(=O)(=O)C3=CC=CC(=C3)F)[N+](=O)[O-]

InChI

InChI=1S/C22H26FN3O6S/c1-22(2,3)32-21(27)25-11-5-10-24(12-13-25)17-8-9-20(19(15-17)26(28)29)33(30,31)18-7-4-6-16(23)14-18/h4,6-9,14-15H,5,10-13H2,1-3H3