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

C18H16INO5S — CID 170307649

IUPAC5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3ccc(I)cc3)cc12
InChIInChI=1S/C18H16INO5S/c1-11-15-10-14(6-7-16(15)25-17(11)18(21)22)26(23,24)20-9-8-12-2-4-13(19)5-3-12/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyGPADHSBUWAKJEN-UHFFFAOYSA-N
MW485.30 g/mol
LogP3.57
Rot. Bonds6

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

5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 170307649) has the molecular formula C18H16INO5S and a molecular weight of 485.30 g/mol. Its IUPAC name is 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID170307649
Molecular FormulaC18H16INO5S
Molecular Weight485.30 g/mol
Exact Mass484.98
IUPAC Name5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3ccc(I)cc3)cc12
InChIInChI=1S/C18H16INO5S/c1-11-15-10-14(6-7-16(15)25-17(11)18(21)22)26(23,24)20-9-8-12-2-4-13(19)5-3-12/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyGPADHSBUWAKJEN-UHFFFAOYSA-N
XLogP3.57
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-methoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307476
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137
5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307499
5-[2-(5-methoxy-3-pyridinyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307512
ethyl 5-[2-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244621
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
ethyl 3-methyl-5-[2-[3-(methylamino)phenyl]ethylsulfamoyl]-1-benzofuran-2-carboxylate
CID 170307542
5-[(2-chlorophenyl)methylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 4319489
ethyl 5-[2-(5-chlorothiophen-2-yl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 169244664
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175978275
5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307561
5-fluoro-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 9080530

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 170307649) is 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCc3ccc(I)cc3)cc12.
What is the InChIKey of 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is GPADHSBUWAKJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO5S/c1-11-15-10-14(6-7-16(15)25-17(11)18(21)22)26(23,24)20-9-8-12-2-4-13(19)5-3-12/h2-7,10,20H,8-9H2,1H3,(H,21,22).
What are the key properties of 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 485.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 170307649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).