(3-methyl-4-nitro-phenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate

Systemtic Name: (3-methyl-4-nitro-phenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate Openeye Name: (3-methyl-4-nitro-phenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate CAS Name: 4-[[2-[(4-chlorophenyl)thio]phenyl]methyl]-1-piperazinecarboxylic acid (3-methyl-4-nitrophenyl)methyl ester IUPAC Name: (3-methyl-4-nitrophenyl)methyl 4-[[2-(4-chlorophenyl)sulfanylphenyl]methyl]piperazine-1-carboxylate Traditional Name: 4-[2-[(4-chlorophenyl)thio]benzyl]piperazine-1-carboxylic acid (3-methyl-4-nitro-benzyl) ester Formula: C26H26ClN3O4S MolecularWeight: 512.02034

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)COC(=O)N2CCN(CC2)CC3=CC=CC=C3SC4=CC=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)COC(=O)N2CCN(CC2)CC3=CC=CC=C3SC4=CC=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C26H26ClN3O4S/c1-19-16-20(6-11-24(19)30(32)33)18-34-26(31)29-14-12-28(13-15-29)17-21-4-2-3-5-25(21)35-23-9-7-22(27)8-10-23/h2-11,16H,12-15,17-18H2,1H3