methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate

C14H13IN2O4S — CID 75449151

IUPACmethyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccnc(C)c2)ccc1I
InChIInChI=1S/C14H13IN2O4S/c1-9-7-10(5-6-16-9)17-22(19,20)11-3-4-13(15)12(8-11)14(18)21-2/h3-8H,1-2H3,(H,16,17)
InChIKeyLGBJXDOMQCFCOZ-UHFFFAOYSA-N
MW432.24 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate

methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate (PubChem CID 75449151) has the molecular formula C14H13IN2O4S and a molecular weight of 432.24 g/mol. Its IUPAC name is methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate
PubChem CID75449151
Molecular FormulaC14H13IN2O4S
Molecular Weight432.24 g/mol
Exact Mass431.96
IUPAC Namemethyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccnc(C)c2)ccc1I
InChIInChI=1S/C14H13IN2O4S/c1-9-7-10(5-6-16-9)17-22(19,20)11-3-4-13(15)12(8-11)14(18)21-2/h3-8H,1-2H3,(H,16,17)
InChIKeyLGBJXDOMQCFCOZ-UHFFFAOYSA-N
XLogP2.58
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxyethyl)-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 79240556
6-(methylamino)-N-(2-methyl-4-pyridinyl)pyridine-3-sulfonamide
CID 79240478
3-methyl-N-(2-methyl-4-pyridinyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758191
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
2-hydrazinyl-N-(2-methyl-4-pyridinyl)pyrimidine-5-sulfonamide
CID 79241040
methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149
N-(2-methyl-4-pyridinyl)-4-propylbenzenesulfonamide
CID 110757506
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
3-(aminomethyl)-4-ethyl-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 106071272
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
CID 58937229
2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 103962591

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate (CID 75449151) is methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccnc(C)c2)ccc1I.
What is the InChIKey of methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate?
The InChIKey is LGBJXDOMQCFCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O4S/c1-9-7-10(5-6-16-9)17-22(19,20)11-3-4-13(15)12(8-11)14(18)21-2/h3-8H,1-2H3,(H,16,17).
What are the key properties of methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate?
methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate has a molecular weight of 432.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-5-[(2-methyl-4-pyridinyl)sulfamoyl]benzoate is sourced from PubChem (CID 75449151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).