4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
C127H131Cl5F23N25O11S5 — CID 163710807
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2ccc(F)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1OC(F)F.[2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C26H28ClF4N5O2S.C26H27F6N5O3S.C25H25Cl2F4N5O2S.C25H25ClF5N5O2S.C25H26ClF4N5O2S/c1-36(2)23-12-17(10-16-4-3-5-18(11-16)26(29,30)31)6-7-21(23)34-22-14-20(28)24(13-19(22)27)39(37,38)35-25-8-9-32-15-33-25;1-37(2)21-11-16(15-4-3-5-17(10-15)26(30,31)32)6-7-19(21)35-20-12-18(27)23(13-22(20)40-25(28)29)41(38,39)36-24-8-9-33-14-34-24;1-36(2)22-10-15(14-3-5-17(26)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-18(21)27)39(37,38)35-24-7-8-32-13-33-24;1-36(2)22-10-15(14-3-5-18(27)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-17(21)26)39(37,38)35-24-7-8-32-13-33-24;1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-9,11,13-15,17,21,23,34H,6-7,10,12H2,1-2H3,(H,32,33,35);3-5,8-10,12-14,16,19,21,25,35H,6-7,11H2,1-2H3,(H,33,34,36);2*3,5,7-9,11-13,15,20,22,34H,4,6,10H2,1-2H3,(H,32,33,35);3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t17-,21+,23+;16-,19-,21-;2*15-,20-,22-;16-,20-,22-/m10000/s1/i;;;;1D3,2D3
InChIKeyKJASMYVBSRKIMI-KGLRVFQRSA-N
MW2964.20 g/mol
LogP29.65
Rot. Bonds40
About 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 163710807) has the molecular formula C127H131Cl5F23N25O11S5 and a molecular weight of 2964.20 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide |
|---|---|
| PubChem CID | 163710807 |
| Molecular Formula | C127H131Cl5F23N25O11S5 |
| Molecular Weight | 2964.20 g/mol |
| Exact Mass | 2959.75 |
| IUPAC Name | 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide |
| SMILES | CN(C)[C@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2ccc(F)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1OC(F)F.[2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl)C([2H])([2H])[2H] |
| InChI | InChI=1S/C26H28ClF4N5O2S.C26H27F6N5O3S.C25H25Cl2F4N5O2S.C25H25ClF5N5O2S.C25H26ClF4N5O2S/c1-36(2)23-12-17(10-16-4-3-5-18(11-16)26(29,30)31)6-7-21(23)34-22-14-20(28)24(13-19(22)27)39(37,38)35-25-8-9-32-15-33-25;1-37(2)21-11-16(15-4-3-5-17(10-15)26(30,31)32)6-7-19(21)35-20-12-18(27)23(13-22(20)40-25(28)29)41(38,39)36-24-8-9-33-14-34-24;1-36(2)22-10-15(14-3-5-17(26)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-18(21)27)39(37,38)35-24-7-8-32-13-33-24;1-36(2)22-10-15(14-3-5-18(27)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-17(21)26)39(37,38)35-24-7-8-32-13-33-24;1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-9,11,13-15,17,21,23,34H,6-7,10,12H2,1-2H3,(H,32,33,35);3-5,8-10,12-14,16,19,21,25,35H,6-7,11H2,1-2H3,(H,33,34,36);2*3,5,7-9,11-13,15,20,22,34H,4,6,10H2,1-2H3,(H,32,33,35);3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t17-,21+,23+;16-,19-,21-;2*15-,20-,22-;16-,20-,22-/m10000/s1/i;;;;1D3,2D3 |
| InChIKey | KJASMYVBSRKIMI-KGLRVFQRSA-N |
| XLogP | 29.65 |
| TPSA | 445.33 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 196 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2964.20 |
| LogP ≤ 5 | 29.65 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 163710807) is 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](Cc2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2ccc(F)c(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1OC(F)F.[2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl)C([2H])([2H])[2H].
What is the InChIKey of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is KJASMYVBSRKIMI-KGLRVFQRSA-N. The full InChI is InChI=1S/C26H28ClF4N5O2S.C26H27F6N5O3S.C25H25Cl2F4N5O2S.C25H25ClF5N5O2S.C25H26ClF4N5O2S/c1-36(2)23-12-17(10-16-4-3-5-18(11-16)26(29,30)31)6-7-21(23)34-22-14-20(28)24(13-19(22)27)39(37,38)35-25-8-9-32-15-33-25;1-37(2)21-11-16(15-4-3-5-17(10-15)26(30,31)32)6-7-19(21)35-20-12-18(27)23(13-22(20)40-25(28)29)41(38,39)36-24-8-9-33-14-34-24;1-36(2)22-10-15(14-3-5-17(26)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-18(21)27)39(37,38)35-24-7-8-32-13-33-24;1-36(2)22-10-15(14-3-5-18(27)16(9-14)25(29,30)31)4-6-20(22)34-21-12-19(28)23(11-17(21)26)39(37,38)35-24-7-8-32-13-33-24;1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-9,11,13-15,17,21,23,34H,6-7,10,12H2,1-2H3,(H,32,33,35);3-5,8-10,12-14,16,19,21,25,35H,6-7,11H2,1-2H3,(H,33,34,36);2*3,5,7-9,11-13,15,20,22,34H,4,6,10H2,1-2H3,(H,32,33,35);3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t17-,21+,23+;16-,19-,21-;2*15-,20-,22-;16-,20-,22-/m10000/s1/i;;;;1D3,2D3.
What are the key properties of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 2964.20 g/mol, XLogP of 29.65, 40 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-[[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-(difluoromethoxy)-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 163710807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163710807 — identifiers, structure, computed properties (public domain)
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