6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C24H24F4N2O5S — CID 166595646

IUPAC6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C24H24F4N2O5S/c1-23(2,3)14-5-6-18(34-13-24(26,27)28)21(9-14)36(32,33)29-22(31)20-12-16-17(25)10-15(11-19(16)35-20)30-7-4-8-30/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,29,31)
InChIKeyFIPDVGQZSHRYKH-UHFFFAOYSA-N
MW528.52 g/mol
LogP5.14
Rot. Bonds6

About 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595646) has the molecular formula C24H24F4N2O5S and a molecular weight of 528.52 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595646
Molecular FormulaC24H24F4N2O5S
Molecular Weight528.52 g/mol
Exact Mass528.13
IUPAC Name6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C24H24F4N2O5S/c1-23(2,3)14-5-6-18(34-13-24(26,27)28)21(9-14)36(32,33)29-22(31)20-12-16-17(25)10-15(11-19(16)35-20)30-7-4-8-30/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,29,31)
InChIKeyFIPDVGQZSHRYKH-UHFFFAOYSA-N
XLogP5.14
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.14
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-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595646) is 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CC(C)(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1.
What is the InChIKey of 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is FIPDVGQZSHRYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O5S/c1-23(2,3)14-5-6-18(34-13-24(26,27)28)21(9-14)36(32,33)29-22(31)20-12-16-17(25)10-15(11-19(16)35-20)30-7-4-8-30/h5-6,9-12H,4,7-8,13H2,1-3H3,(H,29,31).
What are the key properties of 6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-[5-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 5.14, 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-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).