6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C21H17F4NO6S — CID 166596471

IUPAC6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C21H17F4NO6S/c1-2-30-16-6-5-13(32-21(23,24)25)9-19(16)33(28,29)26-20(27)18-10-14-15(22)7-12(11-3-4-11)8-17(14)31-18/h5-11H,2-4H2,1H3,(H,26,27)
InChIKeyOBHIRYRSPPMIKH-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.87
Rot. Bonds7

About 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166596471) has the molecular formula C21H17F4NO6S and a molecular weight of 487.43 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166596471
Molecular FormulaC21H17F4NO6S
Molecular Weight487.43 g/mol
Exact Mass487.07
IUPAC Name6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1
InChIInChI=1S/C21H17F4NO6S/c1-2-30-16-6-5-13(32-21(23,24)25)9-19(16)33(28,29)26-20(27)18-10-14-15(22)7-12(11-3-4-11)8-17(14)31-18/h5-11H,2-4H2,1H3,(H,26,27)
InChIKeyOBHIRYRSPPMIKH-UHFFFAOYSA-N
XLogP4.87
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166596471) is 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1ccc(OC(F)(F)F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(C3CC3)cc2o1.
What is the InChIKey of 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is OBHIRYRSPPMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO6S/c1-2-30-16-6-5-13(32-21(23,24)25)9-19(16)33(28,29)26-20(27)18-10-14-15(22)7-12(11-3-4-11)8-17(14)31-18/h5-11H,2-4H2,1H3,(H,26,27).
What are the key properties of 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).