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

C18H18N2O5S — CID 170307638

IUPAC5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NC(C)c3ccc(N)cc3)cc12
InChIInChI=1S/C18H18N2O5S/c1-10-15-9-14(7-8-16(15)25-17(10)18(21)22)26(23,24)20-11(2)12-3-5-13(19)6-4-12/h3-9,11,20H,19H2,1-2H3,(H,21,22)
InChIKeyXNSOZGXXTQYZOQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.06
Rot. Bonds5

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

5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 170307638) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID170307638
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NC(C)c3ccc(N)cc3)cc12
InChIInChI=1S/C18H18N2O5S/c1-10-15-9-14(7-8-16(15)25-17(10)18(21)22)26(23,24)20-11(2)12-3-5-13(19)6-4-12/h3-9,11,20H,19H2,1-2H3,(H,21,22)
InChIKeyXNSOZGXXTQYZOQ-UHFFFAOYSA-N
XLogP3.06
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307561
5-[1-(3-acetylphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307603
5-[1-(2-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307582
ethyl 5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170307497
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307649
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175978275
5-[2-(4-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307476
N-[1-(4-aminophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 43297947
4-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]benzenesulfonamide
CID 86790597
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137
4-amino-N-[1-(4-cyanophenyl)ethyl]benzenesulfonamide
CID 61125319

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 170307638) is 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NC(C)c3ccc(N)cc3)cc12.
What is the InChIKey of 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is XNSOZGXXTQYZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-10-15-9-14(7-8-16(15)25-17(10)18(21)22)26(23,24)20-11(2)12-3-5-13(19)6-4-12/h3-9,11,20H,19H2,1-2H3,(H,21,22).
What are the key properties of 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-aminophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 170307638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).