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

C15H12F4N4O4S — CID 11091077

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H12F4N4O4S/c1-3-28(26,27)21-10-5-11(9(16)4-8(10)7-20)23-13(24)6-12(15(17,18)19)22(2)14(23)25/h4-6,21H,3H2,1-2H3
InChIKeyGLYZQCITGRISHQ-UHFFFAOYSA-N
MW420.34 g/mol
LogP1.33
Rot. Bonds4

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

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide (PubChem CID 11091077) has the molecular formula C15H12F4N4O4S and a molecular weight of 420.34 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
PubChem CID11091077
Molecular FormulaC15H12F4N4O4S
Molecular Weight420.34 g/mol
Exact Mass420.05
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C15H12F4N4O4S/c1-3-28(26,27)21-10-5-11(9(16)4-8(10)7-20)23-13(24)6-12(15(17,18)19)22(2)14(23)25/h4-6,21H,3H2,1-2H3
InChIKeyGLYZQCITGRISHQ-UHFFFAOYSA-N
XLogP1.33
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 51.33
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]ethanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide (CID 11091077) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide?
The InChIKey is GLYZQCITGRISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O4S/c1-3-28(26,27)21-10-5-11(9(16)4-8(10)7-20)23-13(24)6-12(15(17,18)19)22(2)14(23)25/h4-6,21H,3H2,1-2H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethanesulfonamide has a molecular weight of 420.34 g/mol, XLogP of 1.33, 4 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]ethanesulfonamide is sourced from PubChem (CID 11091077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).