4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-benzenecarboximidamide

Systemtic Name: 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-benzenecarboximidamide Openeye Name: 4-[4-methoxy-4-(o-tolylmethyl)-1-piperidyl]-N'-[4-[[(1R)-3-morpholino-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-benzamidine CAS Name: 4-[4-methoxy-4-[(2-methylphenyl)methyl]-1-piperidinyl]-N'-[4-[[(2R)-4-(4-morpholinyl)-1-(phenylthio)butan-2-yl]amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide IUPAC Name: 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide Traditional Name: 4-[4-methoxy-4-(2-methylbenzyl)piperidino]-N'-[4-[[(1R)-3-morpholino-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-benzamidine Formula: C41H50N6O6S2 MolecularWeight: 787.0023

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CC2(CCN(CC2)C3=CC=C(C=C3)C(=NS(=O)(=O)C4=CC(=C(C=C4)NC(CCN5CCOCC5)CSC6=CC=CC=C6)[N+](=O)[O-])N)OC

Isomeric SMILES

CC1=CC=CC=C1CC2(CCN(CC2)C3=CC=C(C=C3)/C(=N/S(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)[N+](=O)[O-])/N)OC

InChI

InChI=1S/C41H50N6O6S2/c1-31-8-6-7-9-33(31)29-41(52-2)19-22-46(23-20-41)35-14-12-32(13-15-35)40(42)44-55(50,51)37-16-17-38(39(28-37)47(48)49)43-34(18-21-45-24-26-53-27-25-45)30-54-36-10-4-3-5-11-36/h3-17,28,34,43H,18-27,29-30H2,1-2H3,(H2,42,44)/t34-/m1/s1