2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid

C13H11IN2O4S — CID 103962591

IUPAC2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
SMILESCc1ncccc1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H11IN2O4S/c1-8-12(3-2-6-15-8)16-21(19,20)9-4-5-11(14)10(7-9)13(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyVKULLDOFQMADQW-UHFFFAOYSA-N
MW418.21 g/mol
LogP2.49
Rot. Bonds4

About 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid

2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid (PubChem CID 103962591) has the molecular formula C13H11IN2O4S and a molecular weight of 418.21 g/mol. Its IUPAC name is 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
PubChem CID103962591
Molecular FormulaC13H11IN2O4S
Molecular Weight418.21 g/mol
Exact Mass417.95
IUPAC Name2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
SMILESCc1ncccc1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C13H11IN2O4S/c1-8-12(3-2-6-15-8)16-21(19,20)9-4-5-11(14)10(7-9)13(17)18/h2-7,16H,1H3,(H,17,18)
InChIKeyVKULLDOFQMADQW-UHFFFAOYSA-N
XLogP2.49
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.49
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

2-methyl-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 79042866
2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 103962224
5-[(2-fluorophenyl)sulfamoyl]-2-iodobenzoic acid
CID 103962204
3-amino-4-hydroxy-N-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 79042553
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 103962212
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
CID 103962635
5-[(2-chloro-3-pyridinyl)sulfamoyl]-2-fluorobenzoic acid
CID 43237867
2-chloro-4-[(2-chloro-3-pyridinyl)sulfamoyl]benzoic acid
CID 103710289
4-cyano-N-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 79043385
5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-iodobenzoic acid
CID 103962654

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid (CID 103962591) is 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid is Cc1ncccc1NS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
The InChIKey is VKULLDOFQMADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4S/c1-8-12(3-2-6-15-8)16-21(19,20)9-4-5-11(14)10(7-9)13(17)18/h2-7,16H,1H3,(H,17,18).
What are the key properties of 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid?
2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid has a molecular weight of 418.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 103962591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).