N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide

C16H14F4N4O6S2 — CID 15240362

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)S(C)(=O)=O
InChIInChI=1S/C16H14F4N4O6S2/c1-4-32(29,30)24(31(3,27)28)11-6-12(10(17)5-9(11)8-21)23-14(25)7-13(16(18,19)20)22(2)15(23)26/h5-7H,4H2,1-3H3
InChIKeyOJHLNLJGFKEJLX-UHFFFAOYSA-N
MW498.44 g/mol
LogP0.68
Rot. Bonds5

About N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide (PubChem CID 15240362) has the molecular formula C16H14F4N4O6S2 and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide
PubChem CID15240362
Molecular FormulaC16H14F4N4O6S2
Molecular Weight498.44 g/mol
Exact Mass498.03
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)S(C)(=O)=O
InChIInChI=1S/C16H14F4N4O6S2/c1-4-32(29,30)24(31(3,27)28)11-6-12(10(17)5-9(11)8-21)23-14(25)7-13(16(18,19)20)22(2)15(23)26/h5-7H,4H2,1-3H3
InChIKeyOJHLNLJGFKEJLX-UHFFFAOYSA-N
XLogP0.68
TPSA139.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide (CID 15240362) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide is CCS(=O)(=O)N(c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)S(C)(=O)=O.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide?
The InChIKey is OJHLNLJGFKEJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O6S2/c1-4-32(29,30)24(31(3,27)28)11-6-12(10(17)5-9(11)8-21)23-14(25)7-13(16(18,19)20)22(2)15(23)26/h5-7H,4H2,1-3H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonylethanesulfonamide is sourced from PubChem (CID 15240362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).