(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate

C17H16I3NO4S — CID 4829259

IUPAC(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C17H16I3NO4S/c1-3-21(4-2)26(23,24)13-7-5-11(6-8-13)17(22)25-16-14(19)9-12(18)10-15(16)20/h5-10H,3-4H2,1-2H3
InChIKeyKVDWCUVFFJEXOF-UHFFFAOYSA-N
MW711.10 g/mol
LogP4.75
Rot. Bonds6

About (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate

(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate (PubChem CID 4829259) has the molecular formula C17H16I3NO4S and a molecular weight of 711.10 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
PubChem CID4829259
Molecular FormulaC17H16I3NO4S
Molecular Weight711.10 g/mol
Exact Mass710.79
IUPAC Name(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1
InChIInChI=1S/C17H16I3NO4S/c1-3-21(4-2)26(23,24)13-7-5-11(6-8-13)17(22)25-16-14(19)9-12(18)10-15(16)20/h5-10H,3-4H2,1-2H3
InChIKeyKVDWCUVFFJEXOF-UHFFFAOYSA-N
XLogP4.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.10
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate
CID 57016981
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
CID 171055409
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 8000290
[4-(2-methoxyethyl)phenyl] 4-(diethylsulfamoyl)benzoate
CID 8867429
N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide
CID 110823994
(4-cyano-2-ethoxyphenyl) 4-(diethylsulfamoyl)benzoate
CID 8800071
[2-(ethylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2364687
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate?
The IUPAC name of (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate (CID 4829259) is (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.
What is the InChIKey of (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate?
The InChIKey is KVDWCUVFFJEXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16I3NO4S/c1-3-21(4-2)26(23,24)13-7-5-11(6-8-13)17(22)25-16-14(19)9-12(18)10-15(16)20/h5-10H,3-4H2,1-2H3.
What are the key properties of (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate?
(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate has a molecular weight of 711.10 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 4829259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).