6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C20H19FN2O5S — CID 166595586

IUPAC6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1cccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C20H19FN2O5S/c1-2-27-14-5-3-6-15(11-14)29(25,26)22-20(24)19-12-16-17(21)9-13(10-18(16)28-19)23-7-4-8-23/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,22,24)
InChIKeyZYSHFQODDNKMQL-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.30
Rot. Bonds6

About 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595586) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595586
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1cccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C20H19FN2O5S/c1-2-27-14-5-3-6-15(11-14)29(25,26)22-20(24)19-12-16-17(21)9-13(10-18(16)28-19)23-7-4-8-23/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,22,24)
InChIKeyZYSHFQODDNKMQL-UHFFFAOYSA-N
XLogP3.30
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

WO2022081807, Example 201
CID 166595992
N-{3-[(diethylamino)sulfonyl]phenyl}-1-benzofuran-2-carboxamide
CID 4454577
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-benzofuran-2-carboxamide
CID 5129096
[6-(Diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone
CID 127050384
WO2022081807, Example 212
CID 166595571
WO2022081807, Example 109
CID 166595577
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

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595586) is 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1cccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is ZYSHFQODDNKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-2-27-14-5-3-6-15(11-14)29(25,26)22-20(24)19-12-16-17(21)9-13(10-18(16)28-19)23-7-4-8-23/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,22,24).
What are the key properties of 6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.30, 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-(3-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).