5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide

C105H111Cl4F16N21O12S4 — CID 163611468

About 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide (PubChem CID 163611468) has the molecular formula C105H111Cl4F16N21O12S4 and a molecular weight of 2433.23 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
• PubChem CID: 163611468
• Molecular Formula: C105H111Cl4F16N21O12S4
• Molecular Weight: 2433.23 g/mol
• Exact Mass: 2429.61
• IUPAC Name: 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
• SMILES: CN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN1CC[C@@H](C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
• InChI: InChI=1S/C30H33ClF4N6O3S.3C25H26ClF4N5O3S/c1-40-11-9-20(16-40)29(42)41(2)26-13-19(18-4-3-5-21(12-18)30(33,34)35)6-7-24(26)38-25-15-23(32)27(14-22(25)31)45(43,44)39-28-8-10-36-17-37-28;3*1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39);3*3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,20+,24-,26-;2*19-,21-,24+;19-,21-,24-/m0000/s1
• InChIKey: HGHNQTSYSKTPJB-UXWFUZHCSA-N
• XLogP: 20.23
• TPSA: 429.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2433.23
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?

The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide (CID 163611468) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide.

What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?

The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide is CN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN(C)[C@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.CN1CC[C@@H](C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1.

What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?

The InChIKey is HGHNQTSYSKTPJB-UXWFUZHCSA-N. The full InChI is InChI=1S/C30H33ClF4N6O3S.3C25H26ClF4N5O3S/c1-40-11-9-20(16-40)29(42)41(2)26-13-19(18-4-3-5-21(12-18)30(33,34)35)6-7-24(26)38-25-15-23(32)27(14-22(25)31)45(43,44)39-28-8-10-36-17-37-28;3*1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39);3*3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,20+,24-,26-;2*19-,21-,24+;19-,21-,24-/m0000/s1.

What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide has a molecular weight of 2433.23 g/mol, XLogP of 20.23, 29 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;bis(5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide);(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163611468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).