2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole

C15H13F3N2O3S — CID 163838090

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1C1=NC2CC(C(F)(F)F)=CC=C2O1
InChIInChI=1S/C15H13F3N2O3S/c1-2-24(21,22)12-4-3-7-19-13(12)14-20-10-8-9(15(16,17)18)5-6-11(10)23-14/h3-7,10H,2,8H2,1H3
InChIKeyOJNXLEMBYKIUKS-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.80
Rot. Bonds3

About 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole

2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole (PubChem CID 163838090) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole
PubChem CID163838090
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1C1=NC2CC(C(F)(F)F)=CC=C2O1
InChIInChI=1S/C15H13F3N2O3S/c1-2-24(21,22)12-4-3-7-19-13(12)14-20-10-8-9(15(16,17)18)5-6-11(10)23-14/h3-7,10H,2,8H2,1H3
InChIKeyOJNXLEMBYKIUKS-UHFFFAOYSA-N
XLogP2.80
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole (CID 163838090) is 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1C1=NC2CC(C(F)(F)F)=CC=C2O1.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole?
The InChIKey is OJNXLEMBYKIUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-2-24(21,22)12-4-3-7-19-13(12)14-20-10-8-9(15(16,17)18)5-6-11(10)23-14/h3-7,10H,2,8H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole?
2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole has a molecular weight of 358.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-3a,4-dihydro-1,3-benzoxazole is sourced from PubChem (CID 163838090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).