2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid

C13H18INO5S — CID 103962665

IUPAC2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
SMILESCCCOCCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H18INO5S/c1-2-7-20-8-3-6-15-21(18,19)10-4-5-12(14)11(9-10)13(16)17/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyPBQJNEMRQBUZBB-UHFFFAOYSA-N
MW427.26 g/mol
LogP2.08
Rot. Bonds9

About 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid

2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid (PubChem CID 103962665) has the molecular formula C13H18INO5S and a molecular weight of 427.26 g/mol. Its IUPAC name is 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
PubChem CID103962665
Molecular FormulaC13H18INO5S
Molecular Weight427.26 g/mol
Exact Mass427.00
IUPAC Name2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
SMILESCCCOCCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H18INO5S/c1-2-7-20-8-3-6-15-21(18,19)10-4-5-12(14)11(9-10)13(16)17/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyPBQJNEMRQBUZBB-UHFFFAOYSA-N
XLogP2.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 82940283
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
N-[2-chloro-4-(3-propoxypropylsulfamoyl)phenyl]acetamide
CID 3870575
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
3-amino-4-hydroxy-N-(3-propoxypropyl)benzenesulfonamide
CID 82941344
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
N-[4-(3-propoxypropylsulfamoyl)phenyl]acetamide
CID 3728268
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid?
The IUPAC name of 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid (CID 103962665) is 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid is CCCOCCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid?
The InChIKey is PBQJNEMRQBUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO5S/c1-2-7-20-8-3-6-15-21(18,19)10-4-5-12(14)11(9-10)13(16)17/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid?
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid has a molecular weight of 427.26 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 103962665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).