dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate

C17H16INO6S — CID 26950536

IUPACdimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(C)c(I)c2)c1
InChIInChI=1S/C17H16INO6S/c1-10-4-6-12(9-14(10)18)19-26(22,23)15-8-11(16(20)24-2)5-7-13(15)17(21)25-3/h4-9,19H,1-3H3
InChIKeyDWMYBOFEHLIMQX-UHFFFAOYSA-N
MW489.29 g/mol
LogP2.97
Rot. Bonds5

About dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate

dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 26950536) has the molecular formula C17H16INO6S and a molecular weight of 489.29 g/mol. Its IUPAC name is dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
PubChem CID26950536
Molecular FormulaC17H16INO6S
Molecular Weight489.29 g/mol
Exact Mass488.97
IUPAC Namedimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(C)c(I)c2)c1
InChIInChI=1S/C17H16INO6S/c1-10-4-6-12(9-14(10)18)19-26(22,23)15-8-11(16(20)24-2)5-7-13(15)17(21)25-3/h4-9,19H,1-3H3
InChIKeyDWMYBOFEHLIMQX-UHFFFAOYSA-N
XLogP2.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
dimethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24580786
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
dimethyl 2-[(4,5-dimethoxy-2-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26949768
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358
dimethyl 2-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 29424922
methyl 4-chloro-3-[[3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 4207135
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
CID 8519727
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate (CID 26950536) is dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc(C)c(I)c2)c1.
What is the InChIKey of dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is DWMYBOFEHLIMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO6S/c1-10-4-6-12(9-14(10)18)19-26(22,23)15-8-11(16(20)24-2)5-7-13(15)17(21)25-3/h4-9,19H,1-3H3.
What are the key properties of dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 489.29 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 26950536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).