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

C18H19ClN2O6S2 — CID 3975175

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H19ClN2O6S2/c1-21(2)29(25,26)12-5-6-13(19)14(10-12)20-17(23)11-27-18(24)8-7-15(22)16-4-3-9-28-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)
InChIKeyXKHGUZFMGRUHDA-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.80
Rot. Bonds9

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

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3975175) has the molecular formula C18H19ClN2O6S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3975175
Molecular FormulaC18H19ClN2O6S2
Molecular Weight458.95 g/mol
Exact Mass458.04
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C18H19ClN2O6S2/c1-21(2)29(25,26)12-5-6-13(19)14(10-12)20-17(23)11-27-18(24)8-7-15(22)16-4-3-9-28-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)
InChIKeyXKHGUZFMGRUHDA-UHFFFAOYSA-N
XLogP2.80
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4091312
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5100905
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 3963140
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4081876
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5009011
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4611921
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 16196865
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2998475
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3502664
[2-[3-(Diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4446998
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4830978

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3975175) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XKHGUZFMGRUHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S2/c1-21(2)29(25,26)12-5-6-13(19)14(10-12)20-17(23)11-27-18(24)8-7-15(22)16-4-3-9-28-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 458.95 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3975175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).