5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C18H11Cl2F5N4O2S — CID 134585551

IUPAC5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H](c2cc(Cl)ccc2F)C(F)(F)F)cc1F
InChIInChI=1S/C18H11Cl2F5N4O2S/c19-9-1-2-12(21)10(5-9)17(18(23,24)25)28-14-7-13(22)15(6-11(14)20)32(30,31)29-16-3-4-26-8-27-16/h1-8,17,28H,(H,26,27,29)/t17-/m1/s1
InChIKeyCJFBPYGVRWIWOB-QGZVFWFLSA-N
MW513.28 g/mol
LogP5.58
Rot. Bonds6

About 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134585551) has the molecular formula C18H11Cl2F5N4O2S and a molecular weight of 513.28 g/mol. Its IUPAC name is 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134585551
Molecular FormulaC18H11Cl2F5N4O2S
Molecular Weight513.28 g/mol
Exact Mass511.99
IUPAC Name5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H](c2cc(Cl)ccc2F)C(F)(F)F)cc1F
InChIInChI=1S/C18H11Cl2F5N4O2S/c19-9-1-2-12(21)10(5-9)17(18(23,24)25)28-14-7-13(22)15(6-11(14)20)32(30,31)29-16-3-4-26-8-27-16/h1-8,17,28H,(H,26,27,29)/t17-/m1/s1
InChIKeyCJFBPYGVRWIWOB-QGZVFWFLSA-N
XLogP5.58
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.28
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
4-[2-(5-amino-2H-imidazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717502
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841501
5-chloro-4-[[(2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 148761115
5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 139433745
N-[(5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)acetamide
CID 139448329
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
2-fluoro-3-methyl-N-pyrimidin-4-ylbenzenesulfonamide
CID 142722053
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433526
N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 139444112
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134585551) is 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H](c2cc(Cl)ccc2F)C(F)(F)F)cc1F.
What is the InChIKey of 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CJFBPYGVRWIWOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H11Cl2F5N4O2S/c19-9-1-2-12(21)10(5-9)17(18(23,24)25)28-14-7-13(22)15(6-11(14)20)32(30,31)29-16-3-4-26-8-27-16/h1-8,17,28H,(H,26,27,29)/t17-/m1/s1.
What are the key properties of 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 513.28 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134585551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).