C101H125Cl3F12N26O10S3 — CID 165018844
3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine (PubChem CID 165018844) has the molecular formula C101H125Cl3F12N26O10S3 and a molecular weight of 2293.82 g/mol. Its IUPAC name is 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine.
| Compound Name | 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine |
|---|---|
| PubChem CID | 165018844 |
| Molecular Formula | C101H125Cl3F12N26O10S3 |
| Molecular Weight | 2293.82 g/mol |
| Exact Mass | 2290.81 |
| IUPAC Name | 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine |
| SMILES | CC(C)(C)NS(=O)(=O)c1cccc(N)c1.CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)c1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.FC(F)(F)c1cnc(Cl)nc1Cl |
| InChI | InChI=1S/C26H32F3N7O2S.C25H30F3N7O2S.C20H23ClF3N5O2.C15H23N3O2.C10H16N2O2S.C5HCl2F3N2/c1-25(2,3)34-39(37,38)21-7-5-6-19(16-21)31-23-22(26(27,28)29)17-30-24(33-23)32-18-8-10-20(11-9-18)36-14-12-35(4)13-15-36;1-24(2,3)34-38(36,37)20-6-4-5-18(15-20)31-22-21(25(26,27)28)16-30-23(33-22)32-17-7-9-19(10-8-17)35-13-11-29-12-14-35;1-19(2,3)31-18(30)29-10-8-28(9-11-29)14-6-4-13(5-7-14)26-17-25-12-15(16(21)27-17)20(22,23)24;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9;6-3-2(5(8,9)10)1-11-4(7)12-3/h5-11,16-17,34H,12-15H2,1-4H3,(H2,30,31,32,33);4-10,15-16,29,34H,11-14H2,1-3H3,(H2,30,31,32,33);4-7,12H,8-11H2,1-3H3,(H,25,26,27);4-7H,8-11,16H2,1-3H3;4-7,12H,11H2,1-3H3;1H |
| InChIKey | KVQXDQKUEBUNQW-UHFFFAOYSA-N |
| XLogP | 20.70 |
| TPSA | 441.13 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2293.82 |
| LogP ≤ 5 | 20.70 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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