4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate

C20H14IN2O5S- — CID 6968790

IUPAC4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(I)cc3)c2)cc1
InChIInChI=1S/C20H15IN2O5S/c21-15-6-10-17(11-7-15)23-29(27,28)18-3-1-2-14(12-18)19(24)22-16-8-4-13(5-9-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1
InChIKeyKBUBXIAILBXPJG-UHFFFAOYSA-M
MW521.31 g/mol
LogP2.71
Rot. Bonds6

About 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate

4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate (PubChem CID 6968790) has the molecular formula C20H14IN2O5S- and a molecular weight of 521.31 g/mol. Its IUPAC name is 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate
PubChem CID6968790
Molecular FormulaC20H14IN2O5S-
Molecular Weight521.31 g/mol
Exact Mass520.97
IUPAC Name4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(I)cc3)c2)cc1
InChIInChI=1S/C20H15IN2O5S/c21-15-6-10-17(11-7-15)23-29(27,28)18-3-1-2-14(12-18)19(24)22-16-8-4-13(5-9-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1
InChIKeyKBUBXIAILBXPJG-UHFFFAOYSA-M
XLogP2.71
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.31
LogP ≤ 52.71
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

N-(4-fluorophenyl)-3-[(4-iodophenyl)sulfamoyl]benzamide
CID 1337540
3-[[3-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 4100122
4-[(4-iodophenyl)sulfonylamino]benzoate
CID 7312166
3-[[3-[(4-bromophenyl)carbamoyl]phenyl]sulfonylamino]benzoate
CID 6965043
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 3284384
3-acetamido-N-[4-[(4-iodophenyl)sulfamoyl]phenyl]benzamide
CID 2114640
3-[(2-fluorophenyl)sulfamoyl]-N-(4-iodophenyl)benzamide
CID 42992510
4-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoate
CID 6981857
N-(4-acetylphenyl)-3-[(4-chlorophenyl)sulfamoyl]benzamide
CID 26663686
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 100513322
3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6963605
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate?
The IUPAC name of 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate (CID 6968790) is 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate?
The canonical SMILES for 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(I)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate?
The InChIKey is KBUBXIAILBXPJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15IN2O5S/c21-15-6-10-17(11-7-15)23-29(27,28)18-3-1-2-14(12-18)19(24)22-16-8-4-13(5-9-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)/p-1.
What are the key properties of 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate?
4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate has a molecular weight of 521.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-iodophenyl)sulfamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 6968790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).