[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C22H24N2O7S — CID 16520047

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)oc2ccccc12
InChIInChI=1S/C22H24N2O7S/c1-4-29-13-18-17-10-5-6-11-19(17)31-21(18)22(26)30-14-20(25)23-15-8-7-9-16(12-15)32(27,28)24(2)3/h5-12H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyINRMCXCSYXZVHU-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.02
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 16520047) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID16520047
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)oc2ccccc12
InChIInChI=1S/C22H24N2O7S/c1-4-29-13-18-17-10-5-6-11-19(17)31-21(18)22(26)30-14-20(25)23-15-8-7-9-16(12-15)32(27,28)24(2)3/h5-12H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyINRMCXCSYXZVHU-UHFFFAOYSA-N
XLogP3.02
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955015
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 4685045
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2661314
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-3-(ethoxymethyl)-1-benzofuran-2-carboxamide
CID 16564355
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520042
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960865
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660962
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 16520047) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)oc2ccccc12.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is INRMCXCSYXZVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-4-29-13-18-17-10-5-6-11-19(17)31-21(18)22(26)30-14-20(25)23-15-8-7-9-16(12-15)32(27,28)24(2)3/h5-12H,4,13-14H2,1-3H3,(H,23,25).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 3.02, 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] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16520047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).