2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid

C12H12IN3O4S — CID 106208885

IUPAC2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(I)c(C(=O)O)c1)c1cn[nH]c1
InChIInChI=1S/C12H12IN3O4S/c1-7(8-5-14-15-6-8)16-21(19,20)9-2-3-11(13)10(4-9)12(17)18/h2-7,16H,1H3,(H,14,15)(H,17,18)
InChIKeyCECARYXARCKZJJ-UHFFFAOYSA-N
MW421.22 g/mol
LogP1.75
Rot. Bonds5

About 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid

2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid (PubChem CID 106208885) has the molecular formula C12H12IN3O4S and a molecular weight of 421.22 g/mol. Its IUPAC name is 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
PubChem CID106208885
Molecular FormulaC12H12IN3O4S
Molecular Weight421.22 g/mol
Exact Mass420.96
IUPAC Name2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(I)c(C(=O)O)c1)c1cn[nH]c1
InChIInChI=1S/C12H12IN3O4S/c1-7(8-5-14-15-6-8)16-21(19,20)9-2-3-11(13)10(4-9)12(17)18/h2-7,16H,1H3,(H,14,15)(H,17,18)
InChIKeyCECARYXARCKZJJ-UHFFFAOYSA-N
XLogP1.75
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208820
2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208908
3,4-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854165
2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 103962339
3-amino-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208367
2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106217499
3-amino-4-bromo-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208303
3-propanoyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854212
4-butan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854220
2-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-sulfonamide
CID 106217923
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
5-[[(1S)-1-cyclopentylethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962627

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid (CID 106208885) is 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid is CC(NS(=O)(=O)c1ccc(I)c(C(=O)O)c1)c1cn[nH]c1.
What is the InChIKey of 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is CECARYXARCKZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O4S/c1-7(8-5-14-15-6-8)16-21(19,20)9-2-3-11(13)10(4-9)12(17)18/h2-7,16H,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 421.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 106208885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).