ethyl 2-[2-nitro-4-[4-(phenylmethyl)piperazin-1-yl]carbonyl-phenyl]sulfonylethanoate

Systemtic Name: ethyl 2-[2-nitro-4-[4-(phenylmethyl)piperazin-1-yl]carbonyl-phenyl]sulfonylethanoate Openeye Name: ethyl 2-[4-(4-benzylpiperazine-1-carbonyl)-2-nitro-phenyl]sulfonylacetate CAS Name: 2-[2-nitro-4-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]sulfonylacetic acid ethyl ester IUPAC Name: ethyl 2-[4-(4-benzylpiperazine-1-carbonyl)-2-nitrophenyl]sulfonylacetate Traditional Name: 2-[4-(4-benzylpiperazine-1-carbonyl)-2-nitro-phenyl]sulfonylacetic acid ethyl ester Formula: C22H25N3O7S MolecularWeight: 475.5148

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O7S/c1-2-32-21(26)16-33(30,31)20-9-8-18(14-19(20)25(28)29)22(27)24-12-10-23(11-13-24)15-17-6-4-3-5-7-17/h3-9,14H,2,10-13,15-16H2,1H3