2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid

C13H11IN2O4S — CID 103962241

IUPAC2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1I
InChIInChI=1S/C13H11IN2O4S/c14-12-2-1-10(7-11(12)13(17)18)21(19,20)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyWTVAXWWHSOKGBM-UHFFFAOYSA-N
MW418.21 g/mol
LogP1.86
Rot. Bonds5

About 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid

2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid (PubChem CID 103962241) has the molecular formula C13H11IN2O4S and a molecular weight of 418.21 g/mol. Its IUPAC name is 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
PubChem CID103962241
Molecular FormulaC13H11IN2O4S
Molecular Weight418.21 g/mol
Exact Mass417.95
IUPAC Name2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1I
InChIInChI=1S/C13H11IN2O4S/c14-12-2-1-10(7-11(12)13(17)18)21(19,20)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyWTVAXWWHSOKGBM-UHFFFAOYSA-N
XLogP1.86
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 51.86
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

4-(benzylsulfamoyl)-2-carboxyphenolate
CID 54712789
2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 103962380
2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 103962224
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid
CID 103962540
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
CID 103962532
5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
CID 106168555
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid (CID 103962241) is 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCc2ccncc2)ccc1I.
What is the InChIKey of 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
The InChIKey is WTVAXWWHSOKGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O4S/c14-12-2-1-10(7-11(12)13(17)18)21(19,20)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid has a molecular weight of 418.21 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 103962241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).