2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide

C17H17ClF4N4O5S — CID 167464716

IUPAC2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCOc1nc(C(F)(F)F)cc(=O)n1-c1cc(C(=O)NS(=O)(=O)N(C)C(C)C)c(Cl)cc1F
InChIInChI=1S/C17H17ClF4N4O5S/c1-8(2)25(3)32(29,30)24-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)23-16(26)31-4/h5-8H,1-4H3,(H,24,28)
InChIKeyBCGMEEXZBYRFFA-UHFFFAOYSA-N
MW500.86 g/mol
LogP2.37
Rot. Bonds6

About 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide

2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 167464716) has the molecular formula C17H17ClF4N4O5S and a molecular weight of 500.86 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
PubChem CID167464716
Molecular FormulaC17H17ClF4N4O5S
Molecular Weight500.86 g/mol
Exact Mass500.05
IUPAC Name2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCOc1nc(C(F)(F)F)cc(=O)n1-c1cc(C(=O)NS(=O)(=O)N(C)C(C)C)c(Cl)cc1F
InChIInChI=1S/C17H17ClF4N4O5S/c1-8(2)25(3)32(29,30)24-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)23-16(26)31-4/h5-8H,1-4H3,(H,24,28)
InChIKeyBCGMEEXZBYRFFA-UHFFFAOYSA-N
XLogP2.37
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 167464716) is 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide is COc1nc(C(F)(F)F)cc(=O)n1-c1cc(C(=O)NS(=O)(=O)N(C)C(C)C)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
The InChIKey is BCGMEEXZBYRFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N4O5S/c1-8(2)25(3)32(29,30)24-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)23-16(26)31-4/h5-8H,1-4H3,(H,24,28).
What are the key properties of 2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 500.86 g/mol, XLogP of 2.37, 6 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-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 167464716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).