2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid

C18H19ClN2O7S — CID 18614129

IUPAC2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
SMILESCCN(C)S(=O)(=O)c1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C18H19ClN2O7S/c1-4-21(3)29(26,27)15-9-12(5-6-14(15)22)28-16-10(2)7-11(8-13(16)19)20-17(23)18(24)25/h5-9,22H,4H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyQMDPCMMXUQKDNF-UHFFFAOYSA-N
MW442.88 g/mol
LogP2.81
Rot. Bonds6

About 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid

2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid (PubChem CID 18614129) has the molecular formula C18H19ClN2O7S and a molecular weight of 442.88 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
PubChem CID18614129
Molecular FormulaC18H19ClN2O7S
Molecular Weight442.88 g/mol
Exact Mass442.06
IUPAC Name2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
SMILESCCN(C)S(=O)(=O)c1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C18H19ClN2O7S/c1-4-21(3)29(26,27)15-9-12(5-6-14(15)22)28-16-10(2)7-11(8-13(16)19)20-17(23)18(24)25/h5-9,22H,4H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyQMDPCMMXUQKDNF-UHFFFAOYSA-N
XLogP2.81
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
2-[3-chloro-4-[3-[ethyl(methyl)carbamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614082
2-[3-chloro-4-(4-hydroxy-3-morpholin-4-ylsulfonylphenoxy)-5-methylanilino]-2-oxoacetic acid
CID 18614122
2-[3-chloro-4-[4-hydroxy-3-(phenoxymethyl)phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614172
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10274703
ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
CID 10165295
2-[3-chloro-4-[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-methylanilino]-2-oxoacetic acid
CID 18614115
3-[3-chloro-4-[3-[(4-fluorophenyl)methylsulfonyl]-4-hydroxyphenoxy]-5-methylanilino]-2-methyl-3-oxopropanoic acid
CID 10165018
ethyl 2-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 10119068

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid (CID 18614129) is 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid is CCN(C)S(=O)(=O)c1cc(Oc2c(C)cc(NC(=O)C(=O)O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
The InChIKey is QMDPCMMXUQKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O7S/c1-4-21(3)29(26,27)15-9-12(5-6-14(15)22)28-16-10(2)7-11(8-13(16)19)20-17(23)18(24)25/h5-9,22H,4H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid?
2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid has a molecular weight of 442.88 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-[ethyl(methyl)sulfamoyl]-4-hydroxyphenoxy]-5-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 18614129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).