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

C21H18F4N2O6S — CID 166595571

IUPAC6-(azetidin-1-yl)-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(N3CCC3)cc2o1
InChIInChI=1S/C21H18F4N2O6S/c1-2-31-16-5-4-13(33-21(23,24)25)10-19(16)34(29,30)26-20(28)18-11-14-15(22)8-12(9-17(14)32-18)27-6-3-7-27/h4-5,8-11H,2-3,6-7H2,1H3,(H,26,28)
InChIKeyCIOKBKVYMFGJED-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.20
Rot. Bonds7

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

6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595571) has the molecular formula C21H18F4N2O6S and a molecular weight of 502.44 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595571
Molecular FormulaC21H18F4N2O6S
Molecular Weight502.44 g/mol
Exact Mass502.08
IUPAC Name6-(azetidin-1-yl)-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(N3CCC3)cc2o1
InChIInChI=1S/C21H18F4N2O6S/c1-2-31-16-5-4-13(33-21(23,24)25)10-19(16)34(29,30)26-20(28)18-11-14-15(22)8-12(9-17(14)32-18)27-6-3-7-27/h4-5,8-11H,2-3,6-7H2,1H3,(H,26,28)
InChIKeyCIOKBKVYMFGJED-UHFFFAOYSA-N
XLogP4.20
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

WO2022081807, Example 201
CID 166595992
[6-(Diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone
CID 127050384
WO2022081807, Example 109
CID 166595577
WO2022081807, Example 75
CID 166595586
WO2022081807, Example 3
CID 166595587
WO2022081807, Example 178
CID 166595594
WO2022081807, Example 58
CID 166595599
WO2022081807, Example 78
CID 166595607
WO2022081807, Example 210
CID 166595622
WO2022081807, Example 127
CID 166595635
WO2022081807, Example 61
CID 166595641
WO2022081807, Example 227
CID 166595646

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595571) is 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-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(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is CIOKBKVYMFGJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O6S/c1-2-31-16-5-4-13(33-21(23,24)25)10-19(16)34(29,30)26-20(28)18-11-14-15(22)8-12(9-17(14)32-18)27-6-3-7-27/h4-5,8-11H,2-3,6-7H2,1H3,(H,26,28).
What are the key properties of 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 502.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-[2-ethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).