5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine

C15H12F3N3O3S — CID 57398334

IUPAC5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(C(F)(F)F)nc3)nc2c1
InChIInChI=1S/C15H12F3N3O3S/c1-2-25(22,23)10-4-5-12-11(7-10)21-14(24-12)20-9-3-6-13(19-8-9)15(16,17)18/h3-8H,2H2,1H3,(H,20,21)
InChIKeyHKYVJOGYMCPXID-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.78
Rot. Bonds4

About 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine

5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine (PubChem CID 57398334) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine
PubChem CID57398334
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Name5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine
SMILESCCS(=O)(=O)c1ccc2oc(Nc3ccc(C(F)(F)F)nc3)nc2c1
InChIInChI=1S/C15H12F3N3O3S/c1-2-25(22,23)10-4-5-12-11(7-10)21-14(24-12)20-9-3-6-13(19-8-9)15(16,17)18/h3-8H,2H2,1H3,(H,20,21)
InChIKeyHKYVJOGYMCPXID-UHFFFAOYSA-N
XLogP3.78
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine (CID 57398334) is 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine is CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(F)(F)F)nc3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine?
The InChIKey is HKYVJOGYMCPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c1-2-25(22,23)10-4-5-12-11(7-10)21-14(24-12)20-9-3-6-13(19-8-9)15(16,17)18/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine?
5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine has a molecular weight of 371.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N-[6-(trifluoromethyl)-3-pyridinyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 57398334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).