5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid

C11H14IN3O5S — CID 106340545

IUPAC5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
SMILESCNS(=O)(=O)CCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H14IN3O5S/c1-13-21(19,20)5-4-14-11(18)15-9-3-2-7(12)6-8(9)10(16)17/h2-3,6,13H,4-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyORSNBDZNGHYMCI-UHFFFAOYSA-N
MW427.22 g/mol
LogP0.66
Rot. Bonds6

About 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid

5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid (PubChem CID 106340545) has the molecular formula C11H14IN3O5S and a molecular weight of 427.22 g/mol. Its IUPAC name is 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
PubChem CID106340545
Molecular FormulaC11H14IN3O5S
Molecular Weight427.22 g/mol
Exact Mass426.97
IUPAC Name5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
SMILESCNS(=O)(=O)CCNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C11H14IN3O5S/c1-13-21(19,20)5-4-14-11(18)15-9-3-2-7(12)6-8(9)10(16)17/h2-3,6,13H,4-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyORSNBDZNGHYMCI-UHFFFAOYSA-N
XLogP0.66
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340540
5-iodo-2-(propylcarbamoylamino)benzoic acid
CID 63111324
2-(2-acetamidoethylcarbamoylamino)-5-iodobenzoic acid
CID 63111465
5-iodo-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 63111990
5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
2-(2,2-dimethylpropylcarbamoylamino)-5-iodobenzoic acid
CID 63111409
2-(2,2-difluoroethylcarbamoylamino)-5-iodobenzoic acid
CID 115408168
5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61406140
5-iodo-2-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63111670
2-(2-chloroprop-2-enylcarbamoylamino)-5-iodobenzoic acid
CID 113464792
5-iodo-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 63111429

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid (CID 106340545) is 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid is CNS(=O)(=O)CCNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
The InChIKey is ORSNBDZNGHYMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O5S/c1-13-21(19,20)5-4-14-11(18)15-9-3-2-7(12)6-8(9)10(16)17/h2-3,6,13H,4-5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid?
5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid has a molecular weight of 427.22 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106340545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).