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

C23H25FN2O5S — CID 166595635

IUPAC6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C23H25FN2O5S/c1-23(2,3)14-6-7-18(30-4)21(10-14)32(28,29)25-22(27)20-13-16-17(24)11-15(12-19(16)31-20)26-8-5-9-26/h6-7,10-13H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyOQDZIZAEBOLMTR-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.21
Rot. Bonds5

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

6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595635) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595635
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C23H25FN2O5S/c1-23(2,3)14-6-7-18(30-4)21(10-14)32(28,29)25-22(27)20-13-16-17(24)11-15(12-19(16)31-20)26-8-5-9-26/h6-7,10-13H,5,8-9H2,1-4H3,(H,25,27)
InChIKeyOQDZIZAEBOLMTR-UHFFFAOYSA-N
XLogP4.21
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.21
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-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595635) is 6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is COc1ccc(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-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is OQDZIZAEBOLMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-23(2,3)14-6-7-18(30-4)21(10-14)32(28,29)25-22(27)20-13-16-17(24)11-15(12-19(16)31-20)26-8-5-9-26/h6-7,10-13H,5,8-9H2,1-4H3,(H,25,27).
What are the key properties of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.21, 5 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-methoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).