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

C14H10F4N4O4S — CID 15240394

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H10F4N4O4S/c1-21-11(14(16,17)18)5-12(23)22(13(21)24)10-4-9(20-27(2,25)26)7(6-19)3-8(10)15/h3-5,20H,1-2H3
InChIKeyQFPDSKPGHVSDEI-UHFFFAOYSA-N
MW406.32 g/mol
LogP0.94
Rot. Bonds3

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

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 15240394) has the molecular formula C14H10F4N4O4S and a molecular weight of 406.32 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide
PubChem CID15240394
Molecular FormulaC14H10F4N4O4S
Molecular Weight406.32 g/mol
Exact Mass406.04
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O
InChIInChI=1S/C14H10F4N4O4S/c1-21-11(14(16,17)18)5-12(23)22(13(21)24)10-4-9(20-27(2,25)26)7(6-19)3-8(10)15/h3-5,20H,1-2H3
InChIKeyQFPDSKPGHVSDEI-UHFFFAOYSA-N
XLogP0.94
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]methanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide (CID 15240394) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is QFPDSKPGHVSDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N4O4S/c1-21-11(14(16,17)18)5-12(23)22(13(21)24)10-4-9(20-27(2,25)26)7(6-19)3-8(10)15/h3-5,20H,1-2H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 406.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]methanesulfonamide is sourced from PubChem (CID 15240394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).