3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid

C21H15Cl2FN2O7S — CID 22344975

IUPAC3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)Nc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H15Cl2FN2O7S/c22-15-7-13(25-19(28)10-20(29)30)8-16(23)21(15)33-14-5-6-17(27)18(9-14)34(31,32)26-12-3-1-11(24)2-4-12/h1-9,26-27H,10H2,(H,25,28)(H,29,30)
InChIKeyYFKUEZQGORONOB-UHFFFAOYSA-N
MW529.33 g/mol
LogP4.84
Rot. Bonds8

About 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid

3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (PubChem CID 22344975) has the molecular formula C21H15Cl2FN2O7S and a molecular weight of 529.33 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
PubChem CID22344975
Molecular FormulaC21H15Cl2FN2O7S
Molecular Weight529.33 g/mol
Exact Mass528.00
IUPAC Name3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)Nc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C21H15Cl2FN2O7S/c22-15-7-13(25-19(28)10-20(29)30)8-16(23)21(15)33-14-5-6-17(27)18(9-14)34(31,32)26-12-3-1-11(24)2-4-12/h1-9,26-27H,10H2,(H,25,28)(H,29,30)
InChIKeyYFKUEZQGORONOB-UHFFFAOYSA-N
XLogP4.84
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (CID 22344975) is 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)Nc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The InChIKey is YFKUEZQGORONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O7S/c22-15-7-13(25-19(28)10-20(29)30)8-16(23)21(15)33-14-5-6-17(27)18(9-14)34(31,32)26-12-3-1-11(24)2-4-12/h1-9,26-27H,10H2,(H,25,28)(H,29,30).
What are the key properties of 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid has a molecular weight of 529.33 g/mol, XLogP of 4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[3-[(4-fluorophenyl)sulfamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 22344975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).