6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C24H27FN2O5S — CID 166595607

IUPAC6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C24H27FN2O5S/c1-5-31-19-8-7-15(24(2,3)4)11-22(19)33(29,30)26-23(28)21-14-17-18(25)12-16(13-20(17)32-21)27-9-6-10-27/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,26,28)
InChIKeyFMTSIKXZQPLMPC-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.60
Rot. Bonds6

About 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595607) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595607
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C24H27FN2O5S/c1-5-31-19-8-7-15(24(2,3)4)11-22(19)33(29,30)26-23(28)21-14-17-18(25)12-16(13-20(17)32-21)27-9-6-10-27/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,26,28)
InChIKeyFMTSIKXZQPLMPC-UHFFFAOYSA-N
XLogP4.60
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.60
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-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595607) is 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is FMTSIKXZQPLMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c1-5-31-19-8-7-15(24(2,3)4)11-22(19)33(29,30)26-23(28)21-14-17-18(25)12-16(13-20(17)32-21)27-9-6-10-27/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,26,28).
What are the key properties of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 4.60, 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-(5-tert-butyl-2-ethoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).