2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid

C19H19ClN2O8S — CID 18614122

IUPAC2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19ClN2O8S/c1-11-8-12(21-18(24)19(25)26)9-14(20)17(11)30-13-2-3-15(23)16(10-13)31(27,28)22-4-6-29-7-5-22/h2-3,8-10,23H,4-7H2,1H3,(H,21,24)(H,25,26)
InChIKeyJFSQKAUXAYIQFK-UHFFFAOYSA-N
MW470.89 g/mol
LogP2.19
Rot. Bonds5

About 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid

2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid (PubChem CID 18614122) has the molecular formula C19H19ClN2O8S and a molecular weight of 470.89 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
PubChem CID18614122
Molecular FormulaC19H19ClN2O8S
Molecular Weight470.89 g/mol
Exact Mass470.06
IUPAC Name2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19ClN2O8S/c1-11-8-12(21-18(24)19(25)26)9-14(20)17(11)30-13-2-3-15(23)16(10-13)31(27,28)22-4-6-29-7-5-22/h2-3,8-10,23H,4-7H2,1H3,(H,21,24)(H,25,26)
InChIKeyJFSQKAUXAYIQFK-UHFFFAOYSA-N
XLogP2.19
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614129
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
ethyl 2-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
CID 10165018
N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]morpholine-4-carboxamide
CID 142200788
2-[4-[3-(3,3-dimethylpiperidine-1-carbonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614280
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
ethyl 2-[4-[3-(cyclopropylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10275556
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid (CID 18614122) is 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid?
The InChIKey is JFSQKAUXAYIQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O8S/c1-11-8-12(21-18(24)19(25)26)9-14(20)17(11)30-13-2-3-15(23)16(10-13)31(27,28)22-4-6-29-7-5-22/h2-3,8-10,23H,4-7H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid?
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid has a molecular weight of 470.89 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).