ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate

C21H17ClINO5S — CID 174365935

IUPACethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(I)c2Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClINO5S/c1-2-28-21(25)14-9-11-16(12-10-14)24-30(26,27)19-8-4-7-18(23)20(19)29-17-6-3-5-15(22)13-17/h3-13,24H,2H2,1H3
InChIKeyGYLNMGMOMUAJCF-UHFFFAOYSA-N
MW557.79 g/mol
LogP5.71
Rot. Bonds7

About ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate

ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate (PubChem CID 174365935) has the molecular formula C21H17ClINO5S and a molecular weight of 557.79 g/mol. Its IUPAC name is ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate
PubChem CID174365935
Molecular FormulaC21H17ClINO5S
Molecular Weight557.79 g/mol
Exact Mass556.96
IUPAC Nameethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cccc(I)c2Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H17ClINO5S/c1-2-28-21(25)14-9-11-16(12-10-14)24-30(26,27)19-8-4-7-18(23)20(19)29-17-6-3-5-15(22)13-17/h3-13,24H,2H2,1H3
InChIKeyGYLNMGMOMUAJCF-UHFFFAOYSA-N
XLogP5.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.79
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
CID 90419987
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
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propyl 4-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 2842703
ethyl 4-[[2-[(3-chlorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 113000819
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
4-[(4-chloro-2-methylphenyl)sulfonylamino]benzamide
CID 60532889
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
CID 146421969
ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
CID 138617468
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate (CID 174365935) is ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cccc(I)c2Oc2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate?
The InChIKey is GYLNMGMOMUAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClINO5S/c1-2-28-21(25)14-9-11-16(12-10-14)24-30(26,27)19-8-4-7-18(23)20(19)29-17-6-3-5-15(22)13-17/h3-13,24H,2H2,1H3.
What are the key properties of ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate?
ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate has a molecular weight of 557.79 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-chlorophenoxy)-3-iodophenyl]sulfonylamino]benzoate is sourced from PubChem (CID 174365935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).