2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid

C11H10IN3O5S — CID 103962380

IUPAC2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1noc(CNS(=O)(=O)c2ccc(I)c(C(=O)O)c2)n1
InChIInChI=1S/C11H10IN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)7-2-3-9(12)8(4-7)11(16)17/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyHXVBWPSUKKDIAC-UHFFFAOYSA-N
MW423.19 g/mol
LogP1.16
Rot. Bonds5

About 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid

2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid (PubChem CID 103962380) has the molecular formula C11H10IN3O5S and a molecular weight of 423.19 g/mol. Its IUPAC name is 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
PubChem CID103962380
Molecular FormulaC11H10IN3O5S
Molecular Weight423.19 g/mol
Exact Mass422.94
IUPAC Name2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1noc(CNS(=O)(=O)c2ccc(I)c(C(=O)O)c2)n1
InChIInChI=1S/C11H10IN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)7-2-3-9(12)8(4-7)11(16)17/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyHXVBWPSUKKDIAC-UHFFFAOYSA-N
XLogP1.16
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61014864
3-hydroxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 81259149
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241
2-amino-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-sulfonamide
CID 62151663
5-[(4-bromothiophen-2-yl)methylsulfamoyl]-2-iodobenzoic acid
CID 103962540
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-sulfonamide
CID 61045796
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid (CID 103962380) is 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid is Cc1noc(CNS(=O)(=O)c2ccc(I)c(C(=O)O)c2)n1.
What is the InChIKey of 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The InChIKey is HXVBWPSUKKDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)7-2-3-9(12)8(4-7)11(16)17/h2-4,13H,5H2,1H3,(H,16,17).
What are the key properties of 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid has a molecular weight of 423.19 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 103962380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).