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

C18H21F2N3O5S — CID 20938678

IUPACethyl 4-[[2-(3,4-difluoroanilino)-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)c(F)c1
InChIInChI=1S/C18H21F2N3O5S/c1-5-28-18(25)16-10(2)21-11(3)17(16)29(26,27)23(4)9-15(24)22-12-6-7-13(19)14(20)8-12/h6-8,21H,5,9H2,1-4H3,(H,22,24)
InChIKeyJCCCZGSLXQIHQA-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.35
Rot. Bonds7

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

ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20938678) has the molecular formula C18H21F2N3O5S and a molecular weight of 429.45 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20938678
Molecular FormulaC18H21F2N3O5S
Molecular Weight429.45 g/mol
Exact Mass429.12
IUPAC Nameethyl 4-[[2-(3,4-difluoroanilino)-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)c(F)c1
InChIInChI=1S/C18H21F2N3O5S/c1-5-28-18(25)16-10(2)21-11(3)17(16)29(26,27)23(4)9-15(24)22-12-6-7-13(19)14(20)8-12/h6-8,21H,5,9H2,1-4H3,(H,22,24)
InChIKeyJCCCZGSLXQIHQA-UHFFFAOYSA-N
XLogP2.35
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938356
ethyl 4-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938365
ethyl 4-[(3,4-difluorophenyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938481
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938386
N-(3,4-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546084
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
N-(3,4-dichlorophenyl)-2-[(3,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 30329958
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 110335689
ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353
2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729092
N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 20938678) is ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3,4-difluoroanilino)-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)c(F)c1.
What is the InChIKey of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JCCCZGSLXQIHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O5S/c1-5-28-18(25)16-10(2)21-11(3)17(16)29(26,27)23(4)9-15(24)22-12-6-7-13(19)14(20)8-12/h6-8,21H,5,9H2,1-4H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).