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

C21H22Cl2N2O7S — CID 22344955

IUPAC3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)NC3CCCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O7S/c22-15-8-13(24-19(27)11-20(28)29)9-16(23)21(15)32-14-6-7-17(26)18(10-14)33(30,31)25-12-4-2-1-3-5-12/h6-10,12,25-26H,1-5,11H2,(H,24,27)(H,28,29)
InChIKeyAABPJKWIABPCRF-UHFFFAOYSA-N
MW517.39 g/mol
LogP4.52
Rot. Bonds8

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

3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (PubChem CID 22344955) has the molecular formula C21H22Cl2N2O7S and a molecular weight of 517.39 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
PubChem CID22344955
Molecular FormulaC21H22Cl2N2O7S
Molecular Weight517.39 g/mol
Exact Mass516.05
IUPAC Name3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)NC3CCCCC3)c2)c(Cl)c1
InChIInChI=1S/C21H22Cl2N2O7S/c22-15-8-13(24-19(27)11-20(28)29)9-16(23)21(15)32-14-6-7-17(26)18(10-14)33(30,31)25-12-4-2-1-3-5-12/h6-10,12,25-26H,1-5,11H2,(H,24,27)(H,28,29)
InChIKeyAABPJKWIABPCRF-UHFFFAOYSA-N
XLogP4.52
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 54.52
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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Related Compounds

2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344945
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
N-cyclohexyl-5-[2,6-dichloro-4-(2,4-dioxoimidazolidin-1-yl)phenoxy]-2-hydroxybenzenesulfonamide
CID 24785046
methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
CID 142657581
3-[3-chloro-4-[3-(2-cyclopentylacetyl)-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
CID 69259643
(4-hydroxyphenyl) N-[4-[3-(2-bicyclo[2.2.1]heptanylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]carbamate
CID 68900588
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide
CID 161337015
3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
CID 69259534
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (CID 22344955) is 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(S(=O)(=O)NC3CCCCC3)c2)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The InChIKey is AABPJKWIABPCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O7S/c22-15-8-13(24-19(27)11-20(28)29)9-16(23)21(15)32-14-6-7-17(26)18(10-14)33(30,31)25-12-4-2-1-3-5-12/h6-10,12,25-26H,1-5,11H2,(H,24,27)(H,28,29).
What are the key properties of 3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid has a molecular weight of 517.39 g/mol, XLogP of 4.52, 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-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 22344955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).