2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide

C22H16ClF5N2O5S — CID 90466907

IUPAC2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide
SMILESCOc1cc(Cl)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H16ClF5N2O5S/c1-34-19-10-13(23)6-8-17(19)35-18-9-12(21(24,25)22(26,27)28)5-7-16(18)20(31)30-14-3-2-4-15(11-14)36(29,32)33/h2-11H,1H3,(H,30,31)(H2,29,32,33)
InChIKeyVAPWRNSRKCNYAG-UHFFFAOYSA-N
MW550.89 g/mol
LogP5.69
Rot. Bonds7

About 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide

2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide (PubChem CID 90466907) has the molecular formula C22H16ClF5N2O5S and a molecular weight of 550.89 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide
PubChem CID90466907
Molecular FormulaC22H16ClF5N2O5S
Molecular Weight550.89 g/mol
Exact Mass550.04
IUPAC Name2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide
SMILESCOc1cc(Cl)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H16ClF5N2O5S/c1-34-19-10-13(23)6-8-17(19)35-18-9-12(21(24,25)22(26,27)28)5-7-16(18)20(31)30-14-3-2-4-15(11-14)36(29,32)33/h2-11H,1H3,(H,30,31)(H2,29,32,33)
InChIKeyVAPWRNSRKCNYAG-UHFFFAOYSA-N
XLogP5.69
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
4-cyano-2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)benzamide
CID 90467765
2,4-dichloro-6-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)benzamide
CID 90467489
3-[2-[2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
CID 158580424
4-tert-butyl-2-[(2,6-dimethyl-4-pyridinyl)oxy]-N-(3-sulfamoylphenyl)benzamide
CID 58988094
3-methoxy-N-(3-sulfamoylphenyl)pyridine-4-carboxamide
CID 105064331
2-[2-chloro-4-(hydroxymethyl)phenoxy]-N-(3-sulfamoylphenyl)-4-(trifluoromethoxy)benzamide
CID 121369794
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199380
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615503
4-tert-butyl-2-(2-morpholin-4-ylphenoxy)-N-(3-sulfamoylphenyl)benzamide
CID 58988096
3-chloro-4,5-dimethoxy-N-(3-sulfamoylphenyl)benzamide
CID 9413012
2-methoxy-N-(3-methoxyphenyl)-5-sulfamoylbenzamide
CID 27167646

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide?
The IUPAC name of 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide (CID 90466907) is 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide?
The canonical SMILES for 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide is COc1cc(Cl)ccc1Oc1cc(C(F)(F)C(F)(F)F)ccc1C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide?
The InChIKey is VAPWRNSRKCNYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N2O5S/c1-34-19-10-13(23)6-8-17(19)35-18-9-12(21(24,25)22(26,27)28)5-7-16(18)20(31)30-14-3-2-4-15(11-14)36(29,32)33/h2-11H,1H3,(H,30,31)(H2,29,32,33).
What are the key properties of 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide?
2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide has a molecular weight of 550.89 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenoxy)-4-(1,1,2,2,2-pentafluoroethyl)-N-(3-sulfamoylphenyl)benzamide is sourced from PubChem (CID 90466907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).