6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide

C22H20F4N2O4S — CID 166595599

IUPAC6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCCCc1cccc(C(F)(F)F)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C22H20F4N2O4S/c1-2-5-13-6-3-7-16(22(24,25)26)20(13)33(30,31)27-21(29)19-12-15-17(23)10-14(11-18(15)32-19)28-8-4-9-28/h3,6-7,10-12H,2,4-5,8-9H2,1H3,(H,27,29)
InChIKeyMMOFTTWJGODODO-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.87
Rot. Bonds6

About 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595599) has the molecular formula C22H20F4N2O4S and a molecular weight of 484.47 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595599
Molecular FormulaC22H20F4N2O4S
Molecular Weight484.47 g/mol
Exact Mass484.11
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCCCc1cccc(C(F)(F)F)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C22H20F4N2O4S/c1-2-5-13-6-3-7-16(22(24,25)26)20(13)33(30,31)27-21(29)19-12-15-17(23)10-14(11-18(15)32-19)28-8-4-9-28/h3,6-7,10-12H,2,4-5,8-9H2,1H3,(H,27,29)
InChIKeyMMOFTTWJGODODO-UHFFFAOYSA-N
XLogP4.87
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide (CID 166595599) is 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide is CCCc1cccc(C(F)(F)F)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is MMOFTTWJGODODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O4S/c1-2-5-13-6-3-7-16(22(24,25)26)20(13)33(30,31)27-21(29)19-12-15-17(23)10-14(11-18(15)32-19)28-8-4-9-28/h3,6-7,10-12H,2,4-5,8-9H2,1H3,(H,27,29).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 484.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-[2-propyl-6-(trifluoromethyl)phenyl]sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).