S-[2-[[1-(4-cyclohexylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[1-(4-cyclohexylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[2-(4-cyclohexylpiperazin-1-yl)-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[1-(4-cyclohexyl-1-piperazinyl)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[1-(4-cyclohexylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-(4-cyclohexylpiperazino)-2-keto-1-(4-nitrobenzyl)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C32H43N5O5S MolecularWeight: 609.77932

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C4CCCCC4

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C4CCCCC4

InChI

InChI=1S/C32H43N5O5S/c1-25(38)43-23-22-36(17-16-26-8-4-2-5-9-26)32(40)33-30(24-27-12-14-29(15-13-27)37(41)42)31(39)35-20-18-34(19-21-35)28-10-6-3-7-11-28/h2,4-5,8-9,12-15,28,30H,3,6-7,10-11,16-24H2,1H3,(H,33,40)