[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C19H22N2O6S2 — CID 4611921

IUPAC[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H22N2O6S2/c1-13-6-7-14(29(25,26)21(2)3)11-15(13)20-18(23)12-27-19(24)9-8-16(22)17-5-4-10-28-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)
InChIKeyREIQMTFXNOGVTK-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.45
Rot. Bonds9

About [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4611921) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4611921
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C19H22N2O6S2/c1-13-6-7-14(29(25,26)21(2)3)11-15(13)20-18(23)12-27-19(24)9-8-16(22)17-5-4-10-28-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)
InChIKeyREIQMTFXNOGVTK-UHFFFAOYSA-N
XLogP2.45
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[5-(dimethylsulfamoyl)-2-methylanilino]-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-(4-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3949499
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4091312
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4256886
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5100905
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 5176676
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 6520257
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18228160
[2-(3-Acetylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2114248
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2371374
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5009011

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4611921) is [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is REIQMTFXNOGVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-13-6-7-14(29(25,26)21(2)3)11-15(13)20-18(23)12-27-19(24)9-8-16(22)17-5-4-10-28-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 438.53 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4611921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).