N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide

C22H22F2N2O5S — CID 166596385

IUPACN-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CC)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C22H22F2N2O5S/c1-3-13-5-6-18(30-4-2)21(7-13)32(28,29)25-22(27)20-10-16-17(24)8-15(9-19(16)31-20)26-11-14(23)12-26/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,27)
InChIKeySHYQELUNLOCAAZ-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.81
Rot. Bonds7

About N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide

N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide (PubChem CID 166596385) has the molecular formula C22H22F2N2O5S and a molecular weight of 464.49 g/mol. Its IUPAC name is N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
PubChem CID166596385
Molecular FormulaC22H22F2N2O5S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC NameN-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CC)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC(F)C3)cc2o1
InChIInChI=1S/C22H22F2N2O5S/c1-3-13-5-6-18(30-4-2)21(7-13)32(28,29)25-22(27)20-10-16-17(24)8-15(9-19(16)31-20)26-11-14(23)12-26/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,27)
InChIKeySHYQELUNLOCAAZ-UHFFFAOYSA-N
XLogP3.81
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide (CID 166596385) is N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide is CCOc1ccc(CC)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC(F)C3)cc2o1.
What is the InChIKey of N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
The InChIKey is SHYQELUNLOCAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5S/c1-3-13-5-6-18(30-4-2)21(7-13)32(28,29)25-22(27)20-10-16-17(24)8-15(9-19(16)31-20)26-11-14(23)12-26/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,27).
What are the key properties of N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide?
N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-5-ethylphenyl)sulfonyl-4-fluoro-6-(3-fluoroazetidin-1-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).