2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid

C18H16Cl2N2O7S — CID 18614233

IUPAC2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)NC3CCC3)c2)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O7S/c19-12-6-10(21-17(24)18(25)26)7-13(20)16(12)29-11-4-5-14(23)15(8-11)30(27,28)22-9-2-1-3-9/h4-9,22-23H,1-3H2,(H,21,24)(H,25,26)
InChIKeyPSLKFNNJVMTHHV-UHFFFAOYSA-N
MW475.31 g/mol
LogP3.35
Rot. Bonds6

About 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid

2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (PubChem CID 18614233) has the molecular formula C18H16Cl2N2O7S and a molecular weight of 475.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
PubChem CID18614233
Molecular FormulaC18H16Cl2N2O7S
Molecular Weight475.31 g/mol
Exact Mass474.01
IUPAC Name2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)NC3CCC3)c2)c(Cl)c1
InChIInChI=1S/C18H16Cl2N2O7S/c19-12-6-10(21-17(24)18(25)26)7-13(20)16(12)29-11-4-5-14(23)15(8-11)30(27,28)22-9-2-1-3-9/h4-9,22-23H,1-3H2,(H,21,24)(H,25,26)
InChIKeyPSLKFNNJVMTHHV-UHFFFAOYSA-N
XLogP3.35
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344955
ethyl 2-[4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54037129
5-(2-chloro-6-methylphenoxy)-N-cyclopentyl-2-hydroxybenzenesulfonamide
CID 141027231
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
CID 18614122
N-cyclohexyl-5-[2,6-dichloro-4-(2,4-dioxoimidazolidin-1-yl)phenoxy]-2-hydroxybenzenesulfonamide
CID 24785046
(4-hydroxyphenyl) N-[4-[3-(2-bicyclo[2.2.1]heptanylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]carbamate
CID 68900588
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide
CID 161337015
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
CID 142657581

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid (CID 18614233) is 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)NC3CCC3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
The InChIKey is PSLKFNNJVMTHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O7S/c19-12-6-10(21-17(24)18(25)26)7-13(20)16(12)29-11-4-5-14(23)15(8-11)30(27,28)22-9-2-1-3-9/h4-9,22-23H,1-3H2,(H,21,24)(H,25,26).
What are the key properties of 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid?
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid has a molecular weight of 475.31 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid is sourced from PubChem (CID 18614233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).