5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide

C24H27F3N6O2S — CID 149203880

IUPAC5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccncn2)nc1
InChIInChI=1S/C24H27F3N6O2S/c1-33(2)21-13-17(16-4-3-5-18(12-16)24(25,26)27)6-8-20(21)31-19-7-9-23(29-14-19)36(34,35)32-22-10-11-28-15-30-22/h3-5,7,9-12,14-15,17,20-21,31H,6,8,13H2,1-2H3,(H,28,30,32)/t17-,20-,21-/m0/s1
InChIKeyXFFMSGPFJKEMQV-YYWHXJBOSA-N
MW520.58 g/mol
LogP4.37
Rot. Bonds7

About 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide

5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide (PubChem CID 149203880) has the molecular formula C24H27F3N6O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide
PubChem CID149203880
Molecular FormulaC24H27F3N6O2S
Molecular Weight520.58 g/mol
Exact Mass520.19
IUPAC Name5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccncn2)nc1
InChIInChI=1S/C24H27F3N6O2S/c1-33(2)21-13-17(16-4-3-5-18(12-16)24(25,26)27)6-8-20(21)31-19-7-9-23(29-14-19)36(34,35)32-22-10-11-28-15-30-22/h3-5,7,9-12,14-15,17,20-21,31H,6,8,13H2,1-2H3,(H,28,30,32)/t17-,20-,21-/m0/s1
InChIKeyXFFMSGPFJKEMQV-YYWHXJBOSA-N
XLogP4.37
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429696
4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 146472107
5-bromo-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429693
3-chloro-2-N-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-N-pyrimidin-4-ylpyridine-2,5-diamine
CID 160591234
6-[2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-5-methyl-N-pyrimidin-4-ylpyridine-3-sulfonamide
CID 162454353
4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433682
N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 139444112
[[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate
CID 146525547
1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide
CID 139433480
N-[(5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)acetamide
CID 139448329
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433526
[2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate
CID 139433584

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide?
The IUPAC name of 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide (CID 149203880) is 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide.
What is the SMILES notation for 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide?
The canonical SMILES for 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccncn2)nc1.
What is the InChIKey of 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide?
The InChIKey is XFFMSGPFJKEMQV-YYWHXJBOSA-N. The full InChI is InChI=1S/C24H27F3N6O2S/c1-33(2)21-13-17(16-4-3-5-18(12-16)24(25,26)27)6-8-20(21)31-19-7-9-23(29-14-19)36(34,35)32-22-10-11-28-15-30-22/h3-5,7,9-12,14-15,17,20-21,31H,6,8,13H2,1-2H3,(H,28,30,32)/t17-,20-,21-/m0/s1.
What are the key properties of 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide?
5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide has a molecular weight of 520.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylpyridine-2-sulfonamide is sourced from PubChem (CID 149203880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).