ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C18H22FN3O5S — CID 20938356

IUPACethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O5S/c1-5-27-18(24)16-11(2)20-12(3)17(16)28(25,26)22(4)10-15(23)21-14-8-6-13(19)7-9-14/h6-9,20H,5,10H2,1-4H3,(H,21,23)
InChIKeyWXBGBMYUQWNFTD-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.21
Rot. Bonds7

About ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938356) has the molecular formula C18H22FN3O5S and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938356
Molecular FormulaC18H22FN3O5S
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O5S/c1-5-27-18(24)16-11(2)20-12(3)17(16)28(25,26)22(4)10-15(23)21-14-8-6-13(19)7-9-14/h6-9,20H,5,10H2,1-4H3,(H,21,23)
InChIKeyWXBGBMYUQWNFTD-UHFFFAOYSA-N
XLogP2.21
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938678
ethyl 4-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938365
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 110335689
2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 41446708
ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938386
2-[dimethylsulfamoyl(methyl)amino]-N-(4-fluorophenyl)acetamide
CID 35329297
ethyl 4-[(3,4-difluorophenyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938481
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 4-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 92663958
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 959507

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938356) is ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WXBGBMYUQWNFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5S/c1-5-27-18(24)16-11(2)20-12(3)17(16)28(25,26)22(4)10-15(23)21-14-8-6-13(19)7-9-14/h6-9,20H,5,10H2,1-4H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).