3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide

C24H24ClF3N4O4S — CID 129198105

About 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide

3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide (PubChem CID 129198105) has the molecular formula C24H24ClF3N4O4S and a molecular weight of 556.99 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide
• PubChem CID: 129198105
• Molecular Formula: C24H24ClF3N4O4S
• Molecular Weight: 556.99 g/mol
• Exact Mass: 556.12
• IUPAC Name: 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide
• SMILES: NS(=O)(=O)CCNC(=O)c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1
• InChI: InChI=1S/C24H24ClF3N4O4S/c25-19-8-6-17(7-9-19)20-14-22(33)32(21(31-20)5-2-10-24(26,27)28)15-16-3-1-4-18(13-16)23(34)30-11-12-37(29,35)36/h1,3-4,6-9,13-14H,2,5,10-12,15H2,(H,30,34)(H2,29,35,36)
• InChIKey: XSRYDKBUMCDDBJ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.99
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide?

The IUPAC name of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide (CID 129198105) is 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide.

What is the SMILES notation for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide?

The canonical SMILES for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide is NS(=O)(=O)CCNC(=O)c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1.

What is the InChIKey of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide?

The InChIKey is XSRYDKBUMCDDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4S/c25-19-8-6-17(7-9-19)20-14-22(33)32(21(31-20)5-2-10-24(26,27)28)15-16-3-1-4-18(13-16)23(34)30-11-12-37(29,35)36/h1,3-4,6-9,13-14H,2,5,10-12,15H2,(H,30,34)(H2,29,35,36).

What are the key properties of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide?

3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide has a molecular weight of 556.99 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide is sourced from PubChem (CID 129198105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).