[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C18H16ClF4N3O8S — CID 87460821

IUPAC[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESC[C@H](OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OS(=O)(=O)N(C)C
InChIInChI=1S/C18H16ClF4N3O8S/c1-8(15(28)34-35(31,32)24(2)3)33-16(29)9-5-12(11(20)6-10(9)19)26-14(27)7-13(18(21,22)23)25(4)17(26)30/h5-8H,1-4H3/t8-/m0/s1
InChIKeyQKNRHKLPOBECFM-QMMMGPOBSA-N
MW545.85 g/mol
LogP1.24
Rot. Bonds6

About [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 87460821) has the molecular formula C18H16ClF4N3O8S and a molecular weight of 545.85 g/mol. Its IUPAC name is [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID87460821
Molecular FormulaC18H16ClF4N3O8S
Molecular Weight545.85 g/mol
Exact Mass545.03
IUPAC Name[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESC[C@H](OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OS(=O)(=O)N(C)C
InChIInChI=1S/C18H16ClF4N3O8S/c1-8(15(28)34-35(31,32)24(2)3)33-16(29)9-5-12(11(20)6-10(9)19)26-14(27)7-13(18(21,22)23)25(4)17(26)30/h5-8H,1-4H3/t8-/m0/s1
InChIKeyQKNRHKLPOBECFM-QMMMGPOBSA-N
XLogP1.24
TPSA133.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.85
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 170444611
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid
CID 15940255
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2-methylpropyl)benzenecarbothioamide
CID 150223828
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 150812769
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene
CID 160914315
N-(butan-2-ylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620569
[(2S)-1-(2-chloroethoxy)-1-oxopropan-2-yl] 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 166915864
[1-(2-chloroethoxy)-1-oxopropan-2-yl] 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 170040758

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 87460821) is [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is C[C@H](OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OS(=O)(=O)N(C)C.
What is the InChIKey of [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is QKNRHKLPOBECFM-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H16ClF4N3O8S/c1-8(15(28)34-35(31,32)24(2)3)33-16(29)9-5-12(11(20)6-10(9)19)26-14(27)7-13(18(21,22)23)25(4)17(26)30/h5-8H,1-4H3/t8-/m0/s1.
What are the key properties of [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
[(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 545.85 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylsulfamoyloxy)-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 87460821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).