2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene

C20H16Cl2F4N4O5S — CID 160914315

About 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene (PubChem CID 160914315) has the molecular formula C20H16Cl2F4N4O5S and a molecular weight of 571.34 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene
• PubChem CID: 160914315
• Molecular Formula: C20H16Cl2F4N4O5S
• Molecular Weight: 571.34 g/mol
• Exact Mass: 570.02
• IUPAC Name: 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene
• SMILES: CN(c1ccccc1)S(N)(=O)=O.Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Cl)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C13H6Cl2F4N2O3.C7H10N2O2S/c1-20-9(13(17,18)19)4-10(22)21(12(20)24)8-2-5(11(15)23)6(14)3-7(8)16;1-9(12(8,10)11)7-5-3-2-4-6-7/h2-4H,1H3;2-6H,1H3,(H2,8,10,11)
• InChIKey: SREYOQNEZVHAOR-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 124.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.34
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene?

The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene (CID 160914315) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene.

What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene?

The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene is CN(c1ccccc1)S(N)(=O)=O.Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)Cl)c(Cl)cc2F)c1=O.

What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene?

The InChIKey is SREYOQNEZVHAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F4N2O3.C7H10N2O2S/c1-20-9(13(17,18)19)4-10(22)21(12(20)24)8-2-5(11(15)23)6(14)3-7(8)16;1-9(12(8,10)11)7-5-3-2-4-6-7/h2-4H,1H3;2-6H,1H3,(H2,8,10,11).

What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene?

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene has a molecular weight of 571.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl chloride;[methyl(sulfamoyl)amino]benzene is sourced from PubChem (CID 160914315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).