6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide

C21H21FN2O5S — CID 166595683

IUPAC6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C21H21FN2O5S/c1-13(2)28-17-6-3-4-7-20(17)30(26,27)23-21(25)19-12-15-16(22)10-14(11-18(15)29-19)24-8-5-9-24/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,23,25)
InChIKeyQYBIFVXALJAWQR-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.69
Rot. Bonds6

About 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595683) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595683
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)Oc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C21H21FN2O5S/c1-13(2)28-17-6-3-4-7-20(17)30(26,27)23-21(25)19-12-15-16(22)10-14(11-18(15)29-19)24-8-5-9-24/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,23,25)
InChIKeyQYBIFVXALJAWQR-UHFFFAOYSA-N
XLogP3.69
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.69
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)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide (CID 166595683) is 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide is CC(C)Oc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is QYBIFVXALJAWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-13(2)28-17-6-3-4-7-20(17)30(26,27)23-21(25)19-12-15-16(22)10-14(11-18(15)29-19)24-8-5-9-24/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,23,25).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 3.69, 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)-4-fluoro-N-(2-propan-2-yloxyphenyl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).