[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C28H28N2O7S — CID 4685045

IUPAC[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)cc1
InChIInChI=1S/C28H28N2O7S/c1-3-30(4-2)38(33,34)22-16-14-20(15-17-22)29-26(31)19-36-28(32)27-24(18-35-21-10-6-5-7-11-21)23-12-8-9-13-25(23)37-27/h5-17H,3-4,18-19H2,1-2H3,(H,29,31)
InChIKeyLTCPEFNCKZZUJB-UHFFFAOYSA-N
MW536.61 g/mol
LogP4.84
Rot. Bonds11

About [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 4685045) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID4685045
Molecular FormulaC28H28N2O7S
Molecular Weight536.61 g/mol
Exact Mass536.16
IUPAC Name[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)cc1
InChIInChI=1S/C28H28N2O7S/c1-3-30(4-2)38(33,34)22-16-14-20(15-17-22)29-26(31)19-36-28(32)27-24(18-35-21-10-6-5-7-11-21)23-12-8-9-13-25(23)37-27/h5-17H,3-4,18-19H2,1-2H3,(H,29,31)
InChIKeyLTCPEFNCKZZUJB-UHFFFAOYSA-N
XLogP4.84
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
N-(4-methylsulfonylphenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 18775166
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 34772261
ethyl 3-[[4-(diethylsulfamoyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560210
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520047
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552891
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2366109
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955015
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 4685045) is [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)cc1.
What is the InChIKey of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is LTCPEFNCKZZUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-3-30(4-2)38(33,34)22-16-14-20(15-17-22)29-26(31)19-36-28(32)27-24(18-35-21-10-6-5-7-11-21)23-12-8-9-13-25(23)37-27/h5-17H,3-4,18-19H2,1-2H3,(H,29,31).
What are the key properties of [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4685045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).