2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

C15H11F3N2O5S2 — CID 90258515

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2O5S2/c1-2-26(21,22)12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)25-14)27(23,24)15(16,17)18/h3-8H,2H2,1H3
InChIKeyPTQBEFQWTBZMED-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.98
Rot. Bonds4

About 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 90258515) has the molecular formula C15H11F3N2O5S2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID90258515
Molecular FormulaC15H11F3N2O5S2
Molecular Weight420.39 g/mol
Exact Mass420.01
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2O5S2/c1-2-26(21,22)12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)25-14)27(23,24)15(16,17)18/h3-8H,2H2,1H3
InChIKeyPTQBEFQWTBZMED-UHFFFAOYSA-N
XLogP2.98
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 90258515) is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is PTQBEFQWTBZMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O5S2/c1-2-26(21,22)12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)25-14)27(23,24)15(16,17)18/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 420.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 90258515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).