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

C23H22F4N2O5S — CID 166595682

IUPAC6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C23H22F4N2O5S/c1-13(2)14-4-5-18(33-12-23(25,26)27)21(8-14)35(31,32)28-22(30)20-11-16-17(24)9-15(10-19(16)34-20)29-6-3-7-29/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,28,30)
InChIKeyISNQZVVFTCPEBD-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.97
Rot. Bonds7

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

6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595682) has the molecular formula C23H22F4N2O5S and a molecular weight of 514.50 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595682
Molecular FormulaC23H22F4N2O5S
Molecular Weight514.50 g/mol
Exact Mass514.12
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC(F)(F)F)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C23H22F4N2O5S/c1-13(2)14-4-5-18(33-12-23(25,26)27)21(8-14)35(31,32)28-22(30)20-11-16-17(24)9-15(10-19(16)34-20)29-6-3-7-29/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,28,30)
InChIKeyISNQZVVFTCPEBD-UHFFFAOYSA-N
XLogP4.97
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.97
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-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide (CID 166595682) is 6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide is CC(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)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is ISNQZVVFTCPEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O5S/c1-13(2)14-4-5-18(33-12-23(25,26)27)21(8-14)35(31,32)28-22(30)20-11-16-17(24)9-15(10-19(16)34-20)29-6-3-7-29/h4-5,8-11,13H,3,6-7,12H2,1-2H3,(H,28,30).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 4.97, 7 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-[5-propan-2-yl-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).