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

C15H16FN5O6S2 — CID 11236155

IUPACN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C15H16FN5O6S2/c1-4-28(24,25)21(29(26,27)5-2)12-7-13(11(16)6-10(12)8-17)20-15(23)19(3)14(22)9-18-20/h6-7,9H,4-5H2,1-3H3
InChIKeyFPSJCCCBVWRRTE-UHFFFAOYSA-N
MW445.45 g/mol
LogP-0.55
Rot. Bonds6

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

N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide (PubChem CID 11236155) has the molecular formula C15H16FN5O6S2 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide
PubChem CID11236155
Molecular FormulaC15H16FN5O6S2
Molecular Weight445.45 g/mol
Exact Mass445.05
IUPAC NameN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC
InChIInChI=1S/C15H16FN5O6S2/c1-4-28(24,25)21(29(26,27)5-2)12-7-13(11(16)6-10(12)8-17)20-15(23)19(3)14(22)9-18-20/h6-7,9H,4-5H2,1-3H3
InChIKeyFPSJCCCBVWRRTE-UHFFFAOYSA-N
XLogP-0.55
TPSA152.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide (CID 11236155) is N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide is CCS(=O)(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N)S(=O)(=O)CC.
What is the InChIKey of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide?
The InChIKey is FPSJCCCBVWRRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O6S2/c1-4-28(24,25)21(29(26,27)5-2)12-7-13(11(16)6-10(12)8-17)20-15(23)19(3)14(22)9-18-20/h6-7,9H,4-5H2,1-3H3.
What are the key properties of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide?
N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide has a molecular weight of 445.45 g/mol, XLogP of -0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-ethylsulfonylethanesulfonamide is sourced from PubChem (CID 11236155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).