ethyl 1-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]piperidine-4-carboxylate CAS Name: 1-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidine-4-carboxylate Traditional Name: 1-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]isonipecotic acid ethyl ester Formula: C20H29N3O6S MolecularWeight: 439.52576

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H29N3O6S/c1-2-29-20(24)16-9-13-21(14-10-16)18-8-7-17(15-19(18)23(25)26)30(27,28)22-11-5-3-4-6-12-22/h7-8,15-16H,2-6,9-14H2,1H3