[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H20N2O6S2 — CID 4091312

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H20N2O6S2/c1-20(2)28(24,25)14-6-3-5-13(11-14)19-17(22)12-26-18(23)9-8-15(21)16-7-4-10-27-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,22)
InChIKeyXGPUACPWIVADOJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.14
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4091312) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4091312
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H20N2O6S2/c1-20(2)28(24,25)14-6-3-5-13(11-14)19-17(22)12-26-18(23)9-8-15(21)16-7-4-10-27-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,22)
InChIKeyXGPUACPWIVADOJ-UHFFFAOYSA-N
XLogP2.14
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3962011
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2370755
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2437605
[2-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4256886
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 4275413
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 4830718
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5100905
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5797348
[2-(3-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799486
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(4-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2352657

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4091312) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XGPUACPWIVADOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-20(2)28(24,25)14-6-3-5-13(11-14)19-17(22)12-26-18(23)9-8-15(21)16-7-4-10-27-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,22).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 424.50 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4091312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).