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

C20H21NO6S — CID 170307497

IUPACethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NC(C)c3cccc(O)c3)cc2c1C
InChIInChI=1S/C20H21NO6S/c1-4-26-20(23)19-12(2)17-11-16(8-9-18(17)27-19)28(24,25)21-13(3)14-6-5-7-15(22)10-14/h5-11,13,21-22H,4H2,1-3H3
InChIKeyMLMSSYNAMZNVLV-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.66
Rot. Bonds6

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

ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 170307497) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID170307497
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NC(C)c3cccc(O)c3)cc2c1C
InChIInChI=1S/C20H21NO6S/c1-4-26-20(23)19-12(2)17-11-16(8-9-18(17)27-19)28(24,25)21-13(3)14-6-5-7-15(22)10-14/h5-11,13,21-22H,4H2,1-3H3
InChIKeyMLMSSYNAMZNVLV-UHFFFAOYSA-N
XLogP3.66
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307561
ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244621
ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate
CID 145274263
5-[1-(3-acetylphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307603
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307638
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-[1-(2-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307582
ethyl 3-methyl-5-[[(3S)-pyrrolidin-3-yl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 124725014
ethyl 3-methyl-5-(pyrrolidin-3-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 120874645
ethyl 5-[(4-bromophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylate
CID 127048856

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 170307497) is ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)NC(C)c3cccc(O)c3)cc2c1C.
What is the InChIKey of ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MLMSSYNAMZNVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-4-26-20(23)19-12(2)17-11-16(8-9-18(17)27-19)28(24,25)21-13(3)14-6-5-7-15(22)10-14/h5-11,13,21-22H,4H2,1-3H3.
What are the key properties of ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 170307497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).