tert-butyl 4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazine-1-carboxylate CAS Name: 4-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate Traditional Name: 4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H32N4O6S MolecularWeight: 468.56698

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H32N4O6S/c1-21(2,3)31-20(26)23-14-12-22(13-15-23)18-9-8-17(16-19(18)25(27)28)32(29,30)24-10-6-4-5-7-11-24/h8-9,16H,4-7,10-15H2,1-3H3