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

C13H12FN5O4S — CID 11484980

IUPACN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H12FN5O4S/c1-3-24(22,23)17-10-5-11(9(14)4-8(10)6-15)19-13(21)18(2)12(20)7-16-19/h4-5,7,17H,3H2,1-2H3
InChIKeyBRPTUCVNBLWIPV-UHFFFAOYSA-N
MW353.34 g/mol
LogP-0.30
Rot. Bonds4

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

N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide (PubChem CID 11484980) has the molecular formula C13H12FN5O4S and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide
PubChem CID11484980
Molecular FormulaC13H12FN5O4S
Molecular Weight353.34 g/mol
Exact Mass353.06
IUPAC NameN-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C13H12FN5O4S/c1-3-24(22,23)17-10-5-11(9(14)4-8(10)6-15)19-13(21)18(2)12(20)7-16-19/h4-5,7,17H,3H2,1-2H3
InChIKeyBRPTUCVNBLWIPV-UHFFFAOYSA-N
XLogP-0.30
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]ethanesulfonamide?
The IUPAC name of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide (CID 11484980) is N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide?
The InChIKey is BRPTUCVNBLWIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O4S/c1-3-24(22,23)17-10-5-11(9(14)4-8(10)6-15)19-13(21)18(2)12(20)7-16-19/h4-5,7,17H,3H2,1-2H3.
What are the key properties of N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide?
N-[2-cyano-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]ethanesulfonamide has a molecular weight of 353.34 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]ethanesulfonamide is sourced from PubChem (CID 11484980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).