6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C20H18F2N2O5S — CID 166595622

IUPAC6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H18F2N2O5S/c1-2-28-16-5-4-12(21)8-19(16)30(26,27)23-20(25)18-11-14-15(22)9-13(10-17(14)29-18)24-6-3-7-24/h4-5,8-11H,2-3,6-7H2,1H3,(H,23,25)
InChIKeyWGLIOZYANLYDCB-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.44
Rot. Bonds6

About 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595622) has the molecular formula C20H18F2N2O5S and a molecular weight of 436.44 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595622
Molecular FormulaC20H18F2N2O5S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H18F2N2O5S/c1-2-28-16-5-4-12(21)8-19(16)30(26,27)23-20(25)18-11-14-15(22)9-13(10-17(14)29-18)24-6-3-7-24/h4-5,8-11H,2-3,6-7H2,1H3,(H,23,25)
InChIKeyWGLIOZYANLYDCB-UHFFFAOYSA-N
XLogP3.44
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595622) is 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1ccc(F)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is WGLIOZYANLYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5S/c1-2-28-16-5-4-12(21)8-19(16)30(26,27)23-20(25)18-11-14-15(22)9-13(10-17(14)29-18)24-6-3-7-24/h4-5,8-11H,2-3,6-7H2,1H3,(H,23,25).
What are the key properties of 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-(2-ethoxy-5-fluorophenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).