[2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-(4-methylsulfonyl-1-piperazinyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(4-mesylpiperazino)ethyl] ester Formula: C20H28N4O7S MolecularWeight: 468.52392

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H28N4O7S/c1-32(29,30)23-12-10-22(11-13-23)19(25)15-31-20(26)16-6-7-17(18(14-16)24(27)28)21-8-4-2-3-5-9-21/h6-7,14H,2-5,8-13,15H2,1H3