4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

C18H21NO7S — CID 167811074

IUPAC4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCCOC(=O)c1cccc(CCNS(=O)(=O)c2c(C)oc(C)c2C(=O)O)c1
InChIInChI=1S/C18H21NO7S/c1-4-25-18(22)14-7-5-6-13(10-14)8-9-19-27(23,24)16-12(3)26-11(2)15(16)17(20)21/h5-7,10,19H,4,8-9H2,1-3H3,(H,20,21)
InChIKeyPJGMMAGFEGVTES-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.29
Rot. Bonds8

About 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 167811074) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID167811074
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCCOC(=O)c1cccc(CCNS(=O)(=O)c2c(C)oc(C)c2C(=O)O)c1
InChIInChI=1S/C18H21NO7S/c1-4-25-18(22)14-7-5-6-13(10-14)8-9-19-27(23,24)16-12(3)26-11(2)15(16)17(20)21/h5-7,10,19H,4,8-9H2,1-3H3,(H,20,21)
InChIKeyPJGMMAGFEGVTES-UHFFFAOYSA-N
XLogP2.29
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-4-(3-phenylmethoxypropylsulfamoyl)furan-3-carboxylic acid
CID 122198787
4-[2-(methanesulfonamido)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43546086
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
2,5-dimethyl-4-(3-propoxypropylsulfamoyl)furan-3-carboxylic acid
CID 82941535
4-[2-(dimethylamino)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43319876
4-[2-(cyclopenten-1-yl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 106168071
5-[2-(3-methylphenyl)ethylsulfamoyl]furan-2-carboxylic acid
CID 62313553
ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224462
ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
CID 120715587

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (CID 167811074) is 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is CCOC(=O)c1cccc(CCNS(=O)(=O)c2c(C)oc(C)c2C(=O)O)c1.
What is the InChIKey of 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is PJGMMAGFEGVTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-4-25-18(22)14-7-5-6-13(10-14)8-9-19-27(23,24)16-12(3)26-11(2)15(16)17(20)21/h5-7,10,19H,4,8-9H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethoxycarbonylphenyl)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 167811074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).