2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

C15H13ClF4N4O5S — CID 12056790

IUPAC2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H13ClF4N4O5S/c1-22(2)30(28,29)21-13(26)7-4-10(9(17)5-8(7)16)24-12(25)6-11(15(18,19)20)23(3)14(24)27/h4-6H,1-3H3,(H,21,26)
InChIKeyGDIBNLIPFOYJON-UHFFFAOYSA-N
MW472.80 g/mol
LogP0.88
Rot. Bonds4

About 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (PubChem CID 12056790) has the molecular formula C15H13ClF4N4O5S and a molecular weight of 472.80 g/mol. Its IUPAC name is 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
PubChem CID12056790
Molecular FormulaC15H13ClF4N4O5S
Molecular Weight472.80 g/mol
Exact Mass472.02
IUPAC Name2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H13ClF4N4O5S/c1-22(2)30(28,29)21-13(26)7-4-10(9(17)5-8(7)16)24-12(25)6-11(15(18,19)20)23(3)14(24)27/h4-6H,1-3H3,(H,21,26)
InChIKeyGDIBNLIPFOYJON-UHFFFAOYSA-N
XLogP0.88
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.80
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The IUPAC name of 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (CID 12056790) is 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is CN(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The InChIKey is GDIBNLIPFOYJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4N4O5S/c1-22(2)30(28,29)21-13(26)7-4-10(9(17)5-8(7)16)24-12(25)6-11(15(18,19)20)23(3)14(24)27/h4-6H,1-3H3,(H,21,26).
What are the key properties of 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide has a molecular weight of 472.80 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(dimethylsulfamoyl)-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is sourced from PubChem (CID 12056790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).