methyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-nitro-benzoate

Systemtic Name: methyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-nitro-benzoate Openeye Name: methyl 2-[4-(2-naphthylsulfonyl)piperazin-1-yl]-5-nitro-benzoate CAS Name: 2-[4-(2-naphthalenylsulfonyl)-1-piperazinyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5-nitrobenzoate Traditional Name: 2-[4-(2-naphthylsulfonyl)piperazino]-5-nitro-benzoic acid methyl ester Formula: C22H21N3O6S MolecularWeight: 455.48364

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C22H21N3O6S/c1-31-22(26)20-15-18(25(27)28)7-9-21(20)23-10-12-24(13-11-23)32(29,30)19-8-6-16-4-2-3-5-17(16)14-19/h2-9,14-15H,10-13H2,1H3