5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid

C13H18INO5S — CID 106348559

IUPAC5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H18INO5S/c1-8(2)12(5-6-16)15-21(19,20)9-3-4-11(14)10(7-9)13(17)18/h3-4,7-8,12,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyGYGDQEISZYZPCK-UHFFFAOYSA-N
MW427.26 g/mol
LogP1.67
Rot. Bonds7

About 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid

5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid (PubChem CID 106348559) has the molecular formula C13H18INO5S and a molecular weight of 427.26 g/mol. Its IUPAC name is 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid
PubChem CID106348559
Molecular FormulaC13H18INO5S
Molecular Weight427.26 g/mol
Exact Mass427.00
IUPAC Name5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H18INO5S/c1-8(2)12(5-6-16)15-21(19,20)9-3-4-11(14)10(7-9)13(17)18/h3-4,7-8,12,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyGYGDQEISZYZPCK-UHFFFAOYSA-N
XLogP1.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 103962339
4-amino-2-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348020
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-[[(1S)-1-cyclopentylethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962627
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348582

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid (CID 106348559) is 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid is CC(C)C(CCO)NS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid?
The InChIKey is GYGDQEISZYZPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO5S/c1-8(2)12(5-6-16)15-21(19,20)9-3-4-11(14)10(7-9)13(17)18/h3-4,7-8,12,15-16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid?
5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid has a molecular weight of 427.26 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 106348559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).