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

C17H16F4N4O6S2 — CID 15240356

IUPACN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C17H16F4N4O6S2/c1-4-32(28,29)25(33(30,31)5-2)12-7-13(11(18)6-10(12)9-22)24-15(26)8-14(17(19,20)21)23(3)16(24)27/h6-8H,4-5H2,1-3H3
InChIKeyGJTUYDVDBUJNDA-UHFFFAOYSA-N
MW512.46 g/mol
LogP1.07
Rot. Bonds6

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

N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide (PubChem CID 15240356) has the molecular formula C17H16F4N4O6S2 and a molecular weight of 512.46 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide
PubChem CID15240356
Molecular FormulaC17H16F4N4O6S2
Molecular Weight512.46 g/mol
Exact Mass512.04
IUPAC NameN-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C17H16F4N4O6S2/c1-4-32(28,29)25(33(30,31)5-2)12-7-13(11(18)6-10(12)9-22)24-15(26)8-14(17(19,20)21)23(3)16(24)27/h6-8H,4-5H2,1-3H3
InChIKeyGJTUYDVDBUJNDA-UHFFFAOYSA-N
XLogP1.07
TPSA139.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 51.07
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-ethylsulfonylethanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide (CID 15240356) is N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide is CCS(=O)(=O)N(c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC.
What is the InChIKey of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide?
The InChIKey is GJTUYDVDBUJNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O6S2/c1-4-32(28,29)25(33(30,31)5-2)12-7-13(11(18)6-10(12)9-22)24-15(26)8-14(17(19,20)21)23(3)16(24)27/h6-8H,4-5H2,1-3H3.
What are the key properties of N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide?
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-ethylsulfonylethanesulfonamide has a molecular weight of 512.46 g/mol, XLogP of 1.07, 6 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-ethylsulfonylethanesulfonamide is sourced from PubChem (CID 15240356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).