(4-chloranyl-2-nitro-phenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate

Systemtic Name: (4-chloranyl-2-nitro-phenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate Openeye Name: (4-chloro-2-nitro-phenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate CAS Name: 4-[[2-(tert-butylthio)phenyl]methyl]-1-piperazinecarboxylic acid (4-chloro-2-nitrophenyl)methyl ester IUPAC Name: (4-chloro-2-nitrophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate Traditional Name: 4-[2-(tert-butylthio)benzyl]piperazine-1-carboxylic acid (4-chloro-2-nitro-benzyl) ester Formula: C23H28ClN3O4S MolecularWeight: 478.00412

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SC1=CC=CC=C1CN2CCN(CC2)C(=O)OCC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)SC1=CC=CC=C1CN2CCN(CC2)C(=O)OCC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C23H28ClN3O4S/c1-23(2,3)32-21-7-5-4-6-17(21)15-25-10-12-26(13-11-25)22(28)31-16-18-8-9-19(24)14-20(18)27(29)30/h4-9,14H,10-13,15-16H2,1-3H3