N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide

C21H20BrFN4O6S — CID 142900050

IUPACN-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide
SMILESCOc1ccccc1CCC(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br)S(C)(=O)=O
InChIInChI=1S/C21H20BrFN4O6S/c1-25-20(29)12-24-26(21(25)30)17-11-16(14(22)10-15(17)23)27(34(3,31)32)19(28)9-8-13-6-4-5-7-18(13)33-2/h4-7,10-12H,8-9H2,1-3H3
InChIKeyBGLFIUOPZXISDL-UHFFFAOYSA-N
MW555.38 g/mol
LogP1.77
Rot. Bonds7

About N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide

N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide (PubChem CID 142900050) has the molecular formula C21H20BrFN4O6S and a molecular weight of 555.38 g/mol. Its IUPAC name is N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide
PubChem CID142900050
Molecular FormulaC21H20BrFN4O6S
Molecular Weight555.38 g/mol
Exact Mass554.03
IUPAC NameN-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide
SMILESCOc1ccccc1CCC(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br)S(C)(=O)=O
InChIInChI=1S/C21H20BrFN4O6S/c1-25-20(29)12-24-26(21(25)30)17-11-16(14(22)10-15(17)23)27(34(3,31)32)19(28)9-8-13-6-4-5-7-18(13)33-2/h4-7,10-12H,8-9H2,1-3H3
InChIKeyBGLFIUOPZXISDL-UHFFFAOYSA-N
XLogP1.77
TPSA120.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide with MolForge

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Related Compounds

2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-methoxyphenyl)ethanone
CID 114639397
methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate
CID 3502945
3-(2-methoxyphenyl)-N-methyl-N-(2-piperidin-1-ylethyl)propanamide
CID 110753414
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 29416428
N-(3-fluorophenyl)-3-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]propanamide
CID 113140419
methyl 4-[3-(2-methoxyphenyl)propanoyl-methylamino]butanoate
CID 60714452
6-hydroxy-1-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-dione
CID 106260066
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 38072962
3-(2-methoxyphenyl)-N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]propanamide
CID 55960147
5-bromo-2-(2-methoxyphenyl)pyridazin-3-one
CID 134828443
2-[3-(2-methoxyphenyl)propanoylamino]acetic acid
CID 43091942

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide?
The IUPAC name of N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide (CID 142900050) is N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide?
The canonical SMILES for N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide is COc1ccccc1CCC(=O)N(c1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br)S(C)(=O)=O.
What is the InChIKey of N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide?
The InChIKey is BGLFIUOPZXISDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O6S/c1-25-20(29)12-24-26(21(25)30)17-11-16(14(22)10-15(17)23)27(34(3,31)32)19(28)9-8-13-6-4-5-7-18(13)33-2/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide?
N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide has a molecular weight of 555.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide is sourced from PubChem (CID 142900050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).