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Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate

C22H22FNO7S2 — CID 122573415

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CS(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C22H22FNO7S2/c1-3-30-22(25)20-17-10-16(13-4-5-13)18(24-33(28,29)12-32(2,26)27)11-19(17)31-21(20)14-6-8-15(23)9-7-14/h6-11,13,24H,3-5,12H2,1-2H3
InChIKeyZVSCJGUWJRAFIO-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.04
Rot. Bonds8

About Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate

Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate (PubChem CID 122573415) has the molecular formula C22H22FNO7S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound NameEthyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
PubChem CID122573415
Molecular FormulaC22H22FNO7S2
Molecular Weight495.55 g/mol
Exact Mass495.08
IUPAC Nameethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CS(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C22H22FNO7S2/c1-3-30-22(25)20-17-10-16(13-4-5-13)18(24-33(28,29)12-32(2,26)27)11-19(17)31-21(20)14-6-8-15(23)9-7-14/h6-11,13,24H,3-5,12H2,1-2H3
InChIKeyZVSCJGUWJRAFIO-UHFFFAOYSA-N
XLogP4.04
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate?
The IUPAC name of Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate (CID 122573415) is ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate.
What is the SMILES notation for Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate?
The canonical SMILES for Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CS(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate?
The InChIKey is ZVSCJGUWJRAFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO7S2/c1-3-30-22(25)20-17-10-16(13-4-5-13)18(24-33(28,29)12-32(2,26)27)11-19(17)31-21(20)14-6-8-15(23)9-7-14/h6-11,13,24H,3-5,12H2,1-2H3.
What are the key properties of Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate?
Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 122573415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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