2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid

C11H8IN3O4S — CID 103962224

IUPAC2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ncccn2)ccc1I
InChIInChI=1S/C11H8IN3O4S/c12-9-3-2-7(6-8(9)10(16)17)20(18,19)15-11-13-4-1-5-14-11/h1-6H,(H,16,17)(H,13,14,15)
InChIKeySEJXTIBTBIFPQU-UHFFFAOYSA-N
MW405.17 g/mol
LogP1.58
Rot. Bonds4

About 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid

2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid (PubChem CID 103962224) has the molecular formula C11H8IN3O4S and a molecular weight of 405.17 g/mol. Its IUPAC name is 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
PubChem CID103962224
Molecular FormulaC11H8IN3O4S
Molecular Weight405.17 g/mol
Exact Mass404.93
IUPAC Name2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ncccn2)ccc1I
InChIInChI=1S/C11H8IN3O4S/c12-9-3-2-7(6-8(9)10(16)17)20(18,19)15-11-13-4-1-5-14-11/h1-6H,(H,16,17)(H,13,14,15)
InChIKeySEJXTIBTBIFPQU-UHFFFAOYSA-N
XLogP1.58
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 103962591
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
5-[(2-fluorophenyl)sulfamoyl]-2-iodobenzoic acid
CID 103962204
5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-iodobenzoic acid
CID 103962654
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241
2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
CID 103962635
5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
CID 103962212
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
2-bromo-5-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 115571544
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid (CID 103962224) is 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2ncccn2)ccc1I.
What is the InChIKey of 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid?
The InChIKey is SEJXTIBTBIFPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8IN3O4S/c12-9-3-2-7(6-8(9)10(16)17)20(18,19)15-11-13-4-1-5-14-11/h1-6H,(H,16,17)(H,13,14,15).
What are the key properties of 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid?
2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid has a molecular weight of 405.17 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 103962224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).