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

C22H22FNO7S2 — CID 122573415

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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Related Compounds

methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
5-cyclopropyl-2-(4-fluorophenyl)-6-[3-(2-hydroxyethoxy)propylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 134263235
ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
CID 70800616
6-[[4-bromo-3-(hydroxymethyl)phenyl]methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258318
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[(3-methyl-4-nitrophenyl)methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 71258768
6-[2-[4-bromo-3-(trifluoromethyl)phenyl]ethylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67354766
ethyl (3S,5S)-8-(4-fluorophenyl)-3-(hydroxymethyl)-5-methyl-1-methylsulfonyl-3,5-dihydro-2H-furo[3,2-h][4,1]benzoxazepine-7-carboxylate
CID 70800642
5-cyclopropyl-6-[(3-fluoro-4-nitrophenyl)methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71258761
[5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-yl]methyl formate
CID 174716725
ethyl 4-[6-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]hexoxy]benzoate
CID 122573402
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
CID 121348642
5-cyclopropyl-2-(4-fluorophenyl)-6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 71258701

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).