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

C21H24N2O5S — CID 170307542

IUPACethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NCCc3cccc(NC)c3)cc2c1C
InChIInChI=1S/C21H24N2O5S/c1-4-27-21(24)20-14(2)18-13-17(8-9-19(18)28-20)29(25,26)23-11-10-15-6-5-7-16(12-15)22-3/h5-9,12-13,22-23H,4,10-11H2,1-3H3
InChIKeyXJDRKBQSAQWQFJ-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.48
Rot. Bonds8

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

ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate (PubChem CID 170307542) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
PubChem CID170307542
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)NCCc3cccc(NC)c3)cc2c1C
InChIInChI=1S/C21H24N2O5S/c1-4-27-21(24)20-14(2)18-13-17(8-9-19(18)28-20)29(25,26)23-11-10-15-6-5-7-16(12-15)22-3/h5-9,12-13,22-23H,4,10-11H2,1-3H3
InChIKeyXJDRKBQSAQWQFJ-UHFFFAOYSA-N
XLogP3.48
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244621
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 5-[2-(5-chlorothiophen-2-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244664
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
ethyl 3-methyl-5-(naphthalen-2-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 169244642
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 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170307497
ethyl 3-methyl-5-[(3-propan-2-ylphenyl)sulfonylamino]-1-benzofuran-2-carboxylate
CID 145274263
ethyl 5-[(4-bromophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylate
CID 127048856
ethyl 5-[[1-(aminomethyl)cyclopentyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 120875134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate (CID 170307542) is ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)NCCc3cccc(NC)c3)cc2c1C.
What is the InChIKey of ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate?
The InChIKey is XJDRKBQSAQWQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-27-21(24)20-14(2)18-13-17(8-9-19(18)28-20)29(25,26)23-11-10-15-6-5-7-16(12-15)22-3/h5-9,12-13,22-23H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate?
ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 170307542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).