[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate

C20H14Cl2IN3O5S — CID 25041472

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Cl)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H14Cl2IN3O5S/c21-12-1-8-18(24-10-12)25-19(27)11-31-20(28)16-9-15(6-7-17(16)22)32(29,30)26-14-4-2-13(23)3-5-14/h1-10,26H,11H2,(H,24,25,27)
InChIKeyRJDYIFUWWRDXPQ-UHFFFAOYSA-N
MW606.23 g/mol
LogP4.59
Rot. Bonds7

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate (PubChem CID 25041472) has the molecular formula C20H14Cl2IN3O5S and a molecular weight of 606.23 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
PubChem CID25041472
Molecular FormulaC20H14Cl2IN3O5S
Molecular Weight606.23 g/mol
Exact Mass604.91
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Cl)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H14Cl2IN3O5S/c21-12-1-8-18(24-10-12)25-19(27)11-31-20(28)16-9-15(6-7-17(16)22)32(29,30)26-14-4-2-13(23)3-5-14/h1-10,26H,11H2,(H,24,25,27)
InChIKeyRJDYIFUWWRDXPQ-UHFFFAOYSA-N
XLogP4.59
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.23
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648905
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dichloro-5-[(3-chlorophenyl)sulfamoyl]benzoate
CID 25044833
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25037336
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873014
[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 42963968
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25042472
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 2642596
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2617414
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870707

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate (CID 25041472) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Cl)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The InChIKey is RJDYIFUWWRDXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2IN3O5S/c21-12-1-8-18(24-10-12)25-19(27)11-31-20(28)16-9-15(6-7-17(16)22)32(29,30)26-14-4-2-13(23)3-5-14/h1-10,26H,11H2,(H,24,25,27).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate has a molecular weight of 606.23 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25041472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).