5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C20H21NO7S — CID 3240137

IUPAC5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1OC
InChIInChI=1S/C20H21NO7S/c1-12-15-11-14(5-7-16(15)28-19(12)20(22)23)29(24,25)21-9-8-13-4-6-17(26-2)18(10-13)27-3/h4-7,10-11,21H,8-9H2,1-3H3,(H,22,23)
InChIKeyVTIFJEVNASNQSP-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.98
Rot. Bonds8

About 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 3240137) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID3240137
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1OC
InChIInChI=1S/C20H21NO7S/c1-12-15-11-14(5-7-16(15)28-19(12)20(22)23)29(24,25)21-9-8-13-4-6-17(26-2)18(10-13)27-3/h4-7,10-11,21H,8-9H2,1-3H3,(H,22,23)
InChIKeyVTIFJEVNASNQSP-UHFFFAOYSA-N
XLogP2.98
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[2-(5-methoxy-3-pyridinyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307512
5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307499
ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
CID 170307542
ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244621
5-[1-(2-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307582
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148827
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(3-methoxypropylamino)benzoic acid
CID 99985030

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 3240137) is 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is COc1ccc(CCNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is VTIFJEVNASNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-12-15-11-14(5-7-16(15)28-19(12)20(22)23)29(24,25)21-9-8-13-4-6-17(26-2)18(10-13)27-3/h4-7,10-11,21H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3240137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).