C196H231Cl4N33O18S8 — CID 159973097
N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]benzenesulfonamide (PubChem CID 159973097) has the molecular formula C196H231Cl4N33O18S8 and a molecular weight of 3735.56 g/mol. Its IUPAC name is N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]benzenesulfonamide.
| Compound Name | N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]benzenesulfonamide |
|---|---|
| PubChem CID | 159973097 |
| Molecular Formula | C196H231Cl4N33O18S8 |
| Molecular Weight | 3735.56 g/mol |
| Exact Mass | 3730.47 |
| IUPAC Name | N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide;N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-3-nitro-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]benzenesulfonamide |
| SMILES | CC(C)CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1[N+](=O)[O-].CC(C)N1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2[N+](=O)[O-])CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)ccc34)cc2[N+](=O)[O-])CC1.CC(C)OC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncnc4cc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)ccc34)cc2[N+](=O)[O-])CC1 |
| InChI | InChI=1S/C51H63ClN8O5S2.C49H55ClN8O5S2.C48H54ClN9O4S2.C48H59ClN8O4S2/c1-36(2)65-42-20-24-57(25-21-42)23-19-40(34-66-43-8-6-5-7-9-43)55-47-17-15-44(31-49(47)60(61)62)67(63,64)56-50-46-16-14-41(30-48(46)53-35-54-50)59-28-26-58(27-29-59)33-38-32-51(3,4)22-18-45(38)37-10-12-39(52)13-11-37;1-35(2)63-41-21-24-55(25-22-41)23-20-39(33-64-42-9-4-3-5-10-42)53-46-19-17-43(31-48(46)58(59)60)65(61,62)54-49-45-18-16-40(30-47(45)51-34-52-49)57-28-26-56(27-29-57)32-37-8-6-7-11-44(37)36-12-14-38(50)15-13-36;1-35(2)56-26-22-54(23-27-56)21-20-39(33-63-41-9-4-3-5-10-41)52-45-19-17-42(31-47(45)58(59)60)64(61,62)53-48-44-18-16-40(30-46(44)50-34-51-48)57-28-24-55(25-29-57)32-37-8-6-7-11-43(37)36-12-14-38(49)15-13-36;1-34(2)30-54(5)22-20-38(32-62-40-9-7-6-8-10-40)52-44-18-16-41(28-46(44)57(58)59)63(60,61)53-47-43-17-15-39(27-45(43)50-33-51-47)56-25-23-55(24-26-56)31-36-29-48(3,4)21-19-42(36)35-11-13-37(49)14-12-35/h5-17,30-31,35-36,40,42,55H,18-29,32-34H2,1-4H3,(H,53,54,56);3-19,30-31,34-35,39,41,53H,20-29,32-33H2,1-2H3,(H,51,52,54);3-19,30-31,34-35,39,52H,20-29,32-33H2,1-2H3,(H,50,51,53);6-18,27-28,33-34,38,52H,19-26,29-32H2,1-5H3,(H,50,51,53)/t40-;2*39-;38-/m1111/s1 |
| InChIKey | OEUPWXSTVGYSGD-FXPOYLFKSA-N |
| XLogP | 39.76 |
| TPSA | 569.06 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 71 |
| Heavy Atoms | 259 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3735.56 |
| LogP ≤ 5 | 39.76 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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