6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide

C22H21F3N2O5S — CID 167018142

IUPAC6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1cccc(OCC(F)F)c1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C22H21F3N2O5S/c1-2-30-16-5-3-6-17(31-12-20(24)25)21(16)33(29)26-22(28)19-11-14-15(23)9-13(10-18(14)32-19)27-7-4-8-27/h3,5-6,9-11,20H,2,4,7-8,12H2,1H3,(H,26,28)
InChIKeyCUXLMIKHBPESFH-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.28
Rot. Bonds9

About 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 167018142) has the molecular formula C22H21F3N2O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID167018142
Molecular FormulaC22H21F3N2O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Name6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1cccc(OCC(F)F)c1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C22H21F3N2O5S/c1-2-30-16-5-3-6-17(31-12-20(24)25)21(16)33(29)26-22(28)19-11-14-15(23)9-13(10-18(14)32-19)27-7-4-8-27/h3,5-6,9-11,20H,2,4,7-8,12H2,1H3,(H,26,28)
InChIKeyCUXLMIKHBPESFH-UHFFFAOYSA-N
XLogP4.28
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azetidin-1-yl)-4-fluoro-N-(2-hydroxy-6-methylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018608
6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018583
6-(azetidin-1-yl)-4-fluoro-N-(3-hydroxynaphthalen-1-yl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018613
6-(azetidin-1-yl)-N-(2,6-dipropoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166595846
6-cyclopropyl-N-(2-ethoxyphenyl)sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167006960
(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
CID 166596572
2-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-carbonyl]amino]sulfanyl-N,N-dimethylpyridine-3-carboxamide
CID 167018634
N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide
CID 167018359
6-(2,2-dimethylazetidin-1-yl)-4-fluoro-N-(2-phenylphenyl)sulfanyl-1-benzofuran-2-carboxamide
CID 167018646
N-(2-cyclobutyloxy-6-fluorophenyl)sulfinyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
CID 170110737
6-(azetidin-1-yl)-N-(2-phenylphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 167018347
6-(dimethylamino)-N-(2-ethoxyphenyl)sulfinyl-1-benzofuran-2-carboxamide
CID 155714245

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide (CID 167018142) is 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1cccc(OCC(F)F)c1S(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is CUXLMIKHBPESFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5S/c1-2-30-16-5-3-6-17(31-12-20(24)25)21(16)33(29)26-22(28)19-11-14-15(23)9-13(10-18(14)32-19)27-7-4-8-27/h3,5-6,9-11,20H,2,4,7-8,12H2,1H3,(H,26,28).
What are the key properties of 6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 482.48 g/mol, XLogP of 4.28, 9 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-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167018142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).