4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine

C21H26F3N3O4S — CID 74228041

IUPAC4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCOC(COc3ccnc(C(F)(F)F)n3)C2)c(C)c1C
InChIInChI=1S/C21H26F3N3O4S/c1-12-13(2)15(4)19(16(5)14(12)3)32(28,29)27-8-9-30-17(10-27)11-31-18-6-7-25-20(26-18)21(22,23)24/h6-7,17H,8-11H2,1-5H3
InChIKeyVFNKAEBFVPLGJN-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.51
Rot. Bonds5

About 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine

4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine (PubChem CID 74228041) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine
PubChem CID74228041
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Name4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCOC(COc3ccnc(C(F)(F)F)n3)C2)c(C)c1C
InChIInChI=1S/C21H26F3N3O4S/c1-12-13(2)15(4)19(16(5)14(12)3)32(28,29)27-8-9-30-17(10-27)11-31-18-6-7-25-20(26-18)21(22,23)24/h6-7,17H,8-11H2,1-5H3
InChIKeyVFNKAEBFVPLGJN-UHFFFAOYSA-N
XLogP3.51
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine?
The IUPAC name of 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine (CID 74228041) is 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine.
What is the SMILES notation for 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine?
The canonical SMILES for 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine is Cc1c(C)c(C)c(S(=O)(=O)N2CCOC(COc3ccnc(C(F)(F)F)n3)C2)c(C)c1C.
What is the InChIKey of 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine?
The InChIKey is VFNKAEBFVPLGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4S/c1-12-13(2)15(4)19(16(5)14(12)3)32(28,29)27-8-9-30-17(10-27)11-31-18-6-7-25-20(26-18)21(22,23)24/h6-7,17H,8-11H2,1-5H3.
What are the key properties of 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine?
4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine has a molecular weight of 473.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholine is sourced from PubChem (CID 74228041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).