5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid

C12H12IN3O4S — CID 103962212

IUPAC5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(I)c(C(=O)O)c2)n(C)n1
InChIInChI=1S/C12H12IN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)8-3-4-10(13)9(6-8)12(17)18/h3-6,15H,1-2H3,(H,17,18)
InChIKeyAPNBIHURWUVQCM-UHFFFAOYSA-N
MW421.22 g/mol
LogP1.83
Rot. Bonds4

About 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid

5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid (PubChem CID 103962212) has the molecular formula C12H12IN3O4S and a molecular weight of 421.22 g/mol. Its IUPAC name is 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
PubChem CID103962212
Molecular FormulaC12H12IN3O4S
Molecular Weight421.22 g/mol
Exact Mass420.96
IUPAC Name5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(I)c(C(=O)O)c2)n(C)n1
InChIInChI=1S/C12H12IN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)8-3-4-10(13)9(6-8)12(17)18/h3-6,15H,1-2H3,(H,17,18)
InChIKeyAPNBIHURWUVQCM-UHFFFAOYSA-N
XLogP1.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 51.83
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

5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 29042030
2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
CID 103962635
N-(2,5-dimethylpyrazol-3-yl)-4-hydroxybenzenesulfonamide
CID 43318275
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
2-iodo-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 103962591
2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 103962224
3-cyano-N-(2,5-dimethylpyrazol-3-yl)benzenesulfonamide
CID 24690798
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
3-amino-4-chloro-N-(2,5-dimethylpyrazol-3-yl)benzenesulfonamide
CID 29030763
6-amino-N-(2,5-dimethylpyrazol-3-yl)pyridine-3-sulfonamide
CID 62143351
N-(2,5-dimethylpyrazol-3-yl)-6-(ethylamino)pyridine-3-sulfonamide
CID 62145254
5-[(2-fluorophenyl)sulfamoyl]-2-iodobenzoic acid
CID 103962204

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid (CID 103962212) is 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid is Cc1cc(NS(=O)(=O)c2ccc(I)c(C(=O)O)c2)n(C)n1.
What is the InChIKey of 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid?
The InChIKey is APNBIHURWUVQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O4S/c1-7-5-11(16(2)14-7)15-21(19,20)8-3-4-10(13)9(6-8)12(17)18/h3-6,15H,1-2H3,(H,17,18).
What are the key properties of 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid?
5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid has a molecular weight of 421.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylpyrazol-3-yl)sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 103962212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).