2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide

C17H17ClF3N3O6S — CID 134106647

IUPAC2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide
SMILESCOc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)NS(=O)(=O)CCCC(F)(F)F)n1
InChIInChI=1S/C17H17ClF3N3O6S/c1-28-12-9-13(29-2)23-16(22-12)30-11-6-3-5-10(18)14(11)15(25)24-31(26,27)8-4-7-17(19,20)21/h3,5-6,9H,4,7-8H2,1-2H3,(H,24,25)
InChIKeyOGYAEZIGQOOJNN-UHFFFAOYSA-N
MW483.85 g/mol
LogP3.34
Rot. Bonds9

About 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide

2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide (PubChem CID 134106647) has the molecular formula C17H17ClF3N3O6S and a molecular weight of 483.85 g/mol. Its IUPAC name is 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide.

Molecular Properties

Compound Name2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide
PubChem CID134106647
Molecular FormulaC17H17ClF3N3O6S
Molecular Weight483.85 g/mol
Exact Mass483.05
IUPAC Name2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide
SMILESCOc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)NS(=O)(=O)CCCC(F)(F)F)n1
InChIInChI=1S/C17H17ClF3N3O6S/c1-28-12-9-13(29-2)23-16(22-12)30-11-6-3-5-10(18)14(11)15(25)24-31(26,27)8-4-7-17(19,20)21/h3,5-6,9H,4,7-8H2,1-2H3,(H,24,25)
InChIKeyOGYAEZIGQOOJNN-UHFFFAOYSA-N
XLogP3.34
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide?
The IUPAC name of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide (CID 134106647) is 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide.
What is the SMILES notation for 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide?
The canonical SMILES for 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide is COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)NS(=O)(=O)CCCC(F)(F)F)n1.
What is the InChIKey of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide?
The InChIKey is OGYAEZIGQOOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O6S/c1-28-12-9-13(29-2)23-16(22-12)30-11-6-3-5-10(18)14(11)15(25)24-31(26,27)8-4-7-17(19,20)21/h3,5-6,9H,4,7-8H2,1-2H3,(H,24,25).
What are the key properties of 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide?
2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide has a molecular weight of 483.85 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(4,4,4-trifluorobutylsulfonyl)benzamide is sourced from PubChem (CID 134106647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).