2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

C13H16INO5S — CID 103962419

IUPAC2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H16INO5S/c1-15(8-9-3-2-6-20-9)21(18,19)10-4-5-12(14)11(7-10)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOXPXINPAOSUHLZ-UHFFFAOYSA-N
MW425.24 g/mol
LogP1.79
Rot. Bonds5

About 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 103962419) has the molecular formula C13H16INO5S and a molecular weight of 425.24 g/mol. Its IUPAC name is 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID103962419
Molecular FormulaC13H16INO5S
Molecular Weight425.24 g/mol
Exact Mass424.98
IUPAC Name2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(CC1CCCO1)S(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H16INO5S/c1-15(8-9-3-2-6-20-9)21(18,19)10-4-5-12(14)11(7-10)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOXPXINPAOSUHLZ-UHFFFAOYSA-N
XLogP1.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 102931122
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
4-bromo-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 107650249
4-hydroxy-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 61435824
5-[2-hydroxyethyl(methyl)sulfamoyl]-2-iodobenzoic acid
CID 103962355
N-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110733250
4-cyclopentyloxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110733234
N-(2,5-dimethylphenyl)-4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzamide
CID 7202655
N-[2-methoxy-4-[3-methoxy-4-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]phenyl]phenyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43947187
2-chloro-N-methyl-N-(oxolan-2-ylmethyl)pyridine-4-sulfonamide
CID 61435899
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid (CID 103962419) is 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid is CN(CC1CCCO1)S(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is OXPXINPAOSUHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO5S/c1-15(8-9-3-2-6-20-9)21(18,19)10-4-5-12(14)11(7-10)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 425.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 103962419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).