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

C110H118Cl4F16N22O12S4 — CID 160844806

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;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;(3S)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCN(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.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
InChIInChI=1S/2C30H33ClF4N6O3S.2C25H26ClF4N5O3S/c2*1-40-11-9-20(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;2*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/h2*3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39);2*3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,20+,24-,26-;19-,20-,24-,26-;19-,21-,24+;19-,21-,24-/m0000/s1
InChIKeySIMRSRNRUFUDQD-INZCRSLQSA-N
MW2514.34 g/mol
LogP20.97
Rot. Bonds30

About 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;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;(3S)-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;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;(3S)-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 160844806) has the molecular formula C110H118Cl4F16N22O12S4 and a molecular weight of 2514.34 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;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;(3S)-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 Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;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;(3S)-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 CID160844806
Molecular FormulaC110H118Cl4F16N22O12S4
Molecular Weight2514.34 g/mol
Exact Mass2510.67
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;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;(3S)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCN(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.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
InChIInChI=1S/2C30H33ClF4N6O3S.2C25H26ClF4N5O3S/c2*1-40-11-9-20(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;2*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/h2*3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39);2*3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,20+,24-,26-;19-,20-,24-,26-;19-,21-,24+;19-,21-,24-/m0000/s1
InChIKeySIMRSRNRUFUDQD-INZCRSLQSA-N
XLogP20.97
TPSA429.96 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.34
LogP ≤ 520.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

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

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Related Compounds

5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide;(1S,2S,4S)-2-N-cyclobutyl-1-N-[2,5-difluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine
CID 157700538
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[4-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 159770292
tert-butyl N-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate;5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 163413859
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
5-chloro-4-[[(1R,2R,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]ethanol;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-2-N-cyclobutyl-2-N-methyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylazetidine-3-carboxamide
CID 163737164
(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-3-methylbutanamide;(1S,2S,4S)-1-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-4-[3-(1,1-difluoroethyl)phenyl]-2-N,2-N-dimethylcyclohexane-1,2-diamine;(3S)-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 164060522

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;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;(3S)-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;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;(3S)-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 160844806) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;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;(3S)-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;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;(3S)-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;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;(3S)-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.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.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;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;(3S)-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 SIMRSRNRUFUDQD-INZCRSLQSA-N. The full InChI is InChI=1S/2C30H33ClF4N6O3S.2C25H26ClF4N5O3S/c2*1-40-11-9-20(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;2*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/h2*3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39);2*3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,20+,24-,26-;19-,20-,24-,26-;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;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;(3S)-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;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;(3S)-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 2514.34 g/mol, XLogP of 20.97, 30 rotatable bonds, 10 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;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;(3S)-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 160844806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).