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

C11H12INO5S — CID 63111183

IUPAC5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
SMILESCS(=O)(=O)CCC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H12INO5S/c1-19(17,18)5-4-10(14)13-9-3-2-7(12)6-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWJLKHTFZKJIRHW-UHFFFAOYSA-N
MW397.19 g/mol
LogP1.36
Rot. Bonds5

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

5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid (PubChem CID 63111183) has the molecular formula C11H12INO5S and a molecular weight of 397.19 g/mol. Its IUPAC name is 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
PubChem CID63111183
Molecular FormulaC11H12INO5S
Molecular Weight397.19 g/mol
Exact Mass396.95
IUPAC Name5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid
SMILESCS(=O)(=O)CCC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H12INO5S/c1-19(17,18)5-4-10(14)13-9-3-2-7(12)6-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWJLKHTFZKJIRHW-UHFFFAOYSA-N
XLogP1.36
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 51.36
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-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245263
2-(2,2-dimethylbutanoylamino)-5-iodobenzoic acid
CID 55178842
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271990
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340545
3-(3-methylsulfonylpropanoylamino)thiophene-2-carboxylic acid
CID 43358015
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
2-[(2-cyclopentylacetyl)amino]-5-iodobenzoic acid
CID 45345832
5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 63111350
2-[(2-butylsulfanylacetyl)amino]-5-iodobenzoic acid
CID 63405535
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
5-iodo-2-(3-piperidin-3-ylpropanoylamino)benzoic acid
CID 63111622

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid?
The IUPAC name of 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid (CID 63111183) is 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid.
What is the SMILES notation for 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid?
The canonical SMILES for 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid is CS(=O)(=O)CCC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid?
The InChIKey is WJLKHTFZKJIRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO5S/c1-19(17,18)5-4-10(14)13-9-3-2-7(12)6-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid?
5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid has a molecular weight of 397.19 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-methylsulfonylpropanoylamino)benzoic acid is sourced from PubChem (CID 63111183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).