4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide

C104H108Cl3F16N19O8S4 — CID 160878561

About 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide

4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide (PubChem CID 160878561) has the molecular formula C104H108Cl3F16N19O8S4 and a molecular weight of 2293.75 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide.

Molecular Properties

• Compound Name: 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide
• PubChem CID: 160878561
• Molecular Formula: C104H108Cl3F16N19O8S4
• Molecular Weight: 2293.75 g/mol
• Exact Mass: 2290.65
• IUPAC Name: 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide
• SMILES: CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(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]1n1ccc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.Cc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.[2H]C([2H])([2H])N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl
• InChI: InChI=1S/C27H27F4N5O2S.C26H25ClF7N5O2S.C26H27ClF4N4O2S.C25H29ClFN5O2S/c1-35(2)24-13-18(17-4-3-5-20(12-17)27(29,30)31)6-7-22(24)36-11-9-19-14-25(21(28)15-23(19)36)39(37,38)34-26-8-10-32-16-33-26;1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-12-19(28)23(11-18(21)27)42(40,41)38-24-5-6-35-13-36-24;1-35(2)24-11-17(16-4-3-5-18(10-16)26(29,30)31)6-7-22(24)34-23-13-21(28)25(12-20(23)27)38(36,37)14-19-8-9-32-15-33-19;1-16-5-4-6-17(11-16)18-7-8-21(23(12-18)32(2)3)30-22-14-20(27)24(13-19(22)26)35(33,34)31-25-9-10-28-15-29-25/h3-5,8-12,14-16,18,22,24H,6-7,13H2,1-2H3,(H,32,33,34);5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38);3-5,8-10,12-13,15,17,22,24,34H,6-7,11,14H2,1-2H3;4-6,9-11,13-15,18,21,23,30H,7-8,12H2,1-3H3,(H,28,29,31)/t18-,22-,24-;14-,20-,22-;17-,22-,24-;18-,21-,23-/m0000/s1/i;;1D3
• InChIKey: SMSLLPFFBYXRBC-ZDXKRMEJSA-N
• XLogP: 23.61
• TPSA: 329.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2293.75
LogP ≤ 5	23.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?

The IUPAC name of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide (CID 160878561) is 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide.

What is the SMILES notation for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?

The canonical SMILES for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide is CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(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]1n1ccc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.Cc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.[2H]C([2H])([2H])N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2ccncn2)cc1Cl.

What is the InChIKey of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?

The InChIKey is SMSLLPFFBYXRBC-ZDXKRMEJSA-N. The full InChI is InChI=1S/C27H27F4N5O2S.C26H25ClF7N5O2S.C26H27ClF4N4O2S.C25H29ClFN5O2S/c1-35(2)24-13-18(17-4-3-5-20(12-17)27(29,30)31)6-7-22(24)36-11-9-19-14-25(21(28)15-23(19)36)39(37,38)34-26-8-10-32-16-33-26;1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-12-19(28)23(11-18(21)27)42(40,41)38-24-5-6-35-13-36-24;1-35(2)24-11-17(16-4-3-5-18(10-16)26(29,30)31)6-7-22(24)34-23-13-21(28)25(12-20(23)27)38(36,37)14-19-8-9-32-15-33-19;1-16-5-4-6-17(11-16)18-7-8-21(23(12-18)32(2)3)30-22-14-20(27)24(13-19(22)26)35(33,34)31-25-9-10-28-15-29-25/h3-5,8-12,14-16,18,22,24H,6-7,13H2,1-2H3,(H,32,33,34);5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38);3-5,8-10,12-13,15,17,22,24,34H,6-7,11,14H2,1-2H3;4-6,9-11,13-15,18,21,23,30H,7-8,12H2,1-3H3,(H,28,29,31)/t18-,22-,24-;14-,20-,22-;17-,22-,24-;18-,21-,23-/m0000/s1/i;;1D3;.

What are the key properties of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?

4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide has a molecular weight of 2293.75 g/mol, XLogP of 23.61, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-2-N-(trideuteriomethyl)-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide is sourced from PubChem (CID 160878561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).