ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C20H21NO6S — CID 169244621

IUPACethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NCCc3cccc(O)c3)cc2c1C
InChIInChI=1S/C20H21NO6S/c1-3-26-20(23)19-13(2)17-12-16(7-8-18(17)27-19)28(24,25)21-10-9-14-5-4-6-15(22)11-14/h4-8,11-12,21-22H,3,9-10H2,1-2H3
InChIKeyMIOJIFRFSUJFGJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.14
Rot. Bonds7

About ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 169244621) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID169244621
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NCCc3cccc(O)c3)cc2c1C
InChIInChI=1S/C20H21NO6S/c1-3-26-20(23)19-13(2)17-12-16(7-8-18(17)27-19)28(24,25)21-10-9-14-5-4-6-15(22)11-14/h4-8,11-12,21-22H,3,9-10H2,1-2H3
InChIKeyMIOJIFRFSUJFGJ-UHFFFAOYSA-N
XLogP3.14
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
CID 170307542
ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170307497
ethyl 5-[2-(5-chlorothiophen-2-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244664
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307499
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137
5-[2-(4-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307476
5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307649
ethyl 3-methyl-5-(naphthalen-2-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 169244642
ethyl 5-[[1-(aminomethyl)cyclopentyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 120875134
5-[2-(5-methoxy-3-pyridinyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307512
ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 120874645

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 169244621) is ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)NCCc3cccc(O)c3)cc2c1C.
What is the InChIKey of ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MIOJIFRFSUJFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-26-20(23)19-13(2)17-12-16(7-8-18(17)27-19)28(24,25)21-10-9-14-5-4-6-15(22)11-14/h4-8,11-12,21-22H,3,9-10H2,1-2H3.
What are the key properties of ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 169244621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).