methyl 3-[(4-iodophenyl)sulfonylamino]benzoate

C14H12INO4S — CID 43423389

IUPACmethyl 3-[(4-iodophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C14H12INO4S/c1-20-14(17)10-3-2-4-12(9-10)16-21(18,19)13-7-5-11(15)6-8-13/h2-9,16H,1H3
InChIKeyZXBJLGFQFAUTGM-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.88
Rot. Bonds4

About methyl 3-[(4-iodophenyl)sulfonylamino]benzoate

methyl 3-[(4-iodophenyl)sulfonylamino]benzoate (PubChem CID 43423389) has the molecular formula C14H12INO4S and a molecular weight of 417.22 g/mol. Its IUPAC name is methyl 3-[(4-iodophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-iodophenyl)sulfonylamino]benzoate
PubChem CID43423389
Molecular FormulaC14H12INO4S
Molecular Weight417.22 g/mol
Exact Mass416.95
IUPAC Namemethyl 3-[(4-iodophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C14H12INO4S/c1-20-14(17)10-3-2-4-12(9-10)16-21(18,19)13-7-5-11(15)6-8-13/h2-9,16H,1H3
InChIKeyZXBJLGFQFAUTGM-UHFFFAOYSA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-butan-2-ylphenyl)sulfonylamino]benzoate
CID 22774690
methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
CID 40687836
methyl 4-[[3-(dimethylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 24629326
methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26886837
methyl 3-[(4-cyclopentyloxyphenyl)sulfonylamino]benzoate
CID 110424099
N-[3-[(4-iodophenyl)sulfonylamino]phenyl]acetamide
CID 3874122
3-acetamido-N-[4-[(4-iodophenyl)sulfamoyl]phenyl]benzamide
CID 2114640
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522
N-(3-hydroxyphenyl)-4-iodobenzenesulfonamide
CID 4254070
methyl 3-[[3-(tert-butylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 99966232
methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
CID 21060733
methyl 3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 17175147

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-iodophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(4-iodophenyl)sulfonylamino]benzoate (CID 43423389) is methyl 3-[(4-iodophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(4-iodophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(4-iodophenyl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2ccc(I)cc2)c1.
What is the InChIKey of methyl 3-[(4-iodophenyl)sulfonylamino]benzoate?
The InChIKey is ZXBJLGFQFAUTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO4S/c1-20-14(17)10-3-2-4-12(9-10)16-21(18,19)13-7-5-11(15)6-8-13/h2-9,16H,1H3.
What are the key properties of methyl 3-[(4-iodophenyl)sulfonylamino]benzoate?
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate has a molecular weight of 417.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-iodophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 43423389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).