4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-benzamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-benzamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(1R)-3-morpholino-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide; 2,2,2-trifluoroacetic acid CAS Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]-1-piperazinyl]-N-[4-[[(2R)-4-(4-morpholinyl)-1-(phenylthio)butan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide; 2,2,2-trifluoroacetic acid IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide; 2,2,2-trifluoroacetic acid Traditional Name: 4-[4-[2-(4-chlorophenyl)benzyl]piperazino]-N-[4-[[(1R)-3-morpholino-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide; 2,2,2-trifluoroacetic acid Formula: C50H50ClF9N6O12S2 MolecularWeight: 1197.533629

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NC(CCN6CCOCC6)CSC7=CC=CC=C7)[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)N[C@H](CCN6CCOCC6)CSC7=CC=CC=C7)[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C44H47ClN6O6S2.3C2HF3O2/c45-36-14-10-33(11-15-36)41-9-5-4-6-35(41)31-49-22-24-50(25-23-49)38-16-12-34(13-17-38)44(52)47-59(55,56)40-18-19-42(43(30-40)51(53)54)46-37(20-21-48-26-28-57-29-27-48)32-58-39-7-2-1-3-8-39;3*3-2(4,5)1(6)7/h1-19,30,37,46H,20-29,31-32H2,(H,47,52);3*(H,6,7)/t37-;;;/m1.../s1