2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid

C21H16FNO7S — CID 10182059

IUPAC2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)ccc1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H16FNO7S/c1-12-10-14(23-20(25)21(26)27)4-9-18(12)30-15-5-8-17(24)19(11-15)31(28,29)16-6-2-13(22)3-7-16/h2-11,24H,1H3,(H,23,25)(H,26,27)
InChIKeyDQKYGCPETNFPRB-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.49
Rot. Bonds5

About 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid

2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid (PubChem CID 10182059) has the molecular formula C21H16FNO7S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
PubChem CID10182059
Molecular FormulaC21H16FNO7S
Molecular Weight445.42 g/mol
Exact Mass445.06
IUPAC Name2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)ccc1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H16FNO7S/c1-12-10-14(23-20(25)21(26)27)4-9-18(12)30-15-5-8-17(24)19(11-15)31(28,29)16-6-2-13(22)3-7-16/h2-11,24H,1H3,(H,23,25)(H,26,27)
InChIKeyDQKYGCPETNFPRB-UHFFFAOYSA-N
XLogP3.49
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.49
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

ethyl 2-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-2-oxoacetate
CID 10165295
2-cyclopropylidene-2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3,5-dimethylanilino]-N-propan-2-ylacetamide
CID 142018534
2-[4-(4-fluorophenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 18614062
methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 11756696
2-[4-[4-hydroxy-3-(propan-2-ylsulfamoyl)phenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10159244
3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
CID 69259534
2-[4-[2-(benzenesulfonyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 70115185
2-[4-[3-(tert-butylsulfonylamino)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetic acid
CID 10274703
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
CID 19030095
2-(4-fluorophenyl)sulfonyl-1,4-dimethoxybenzene
CID 132609514
2-[3-chloro-4-[4-hydroxy-3-[methyl(propyl)sulfamoyl]phenoxy]-5-methylanilino]-2-oxoacetic acid
CID 18614196
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid (CID 10182059) is 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)ccc1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid?
The InChIKey is DQKYGCPETNFPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO7S/c1-12-10-14(23-20(25)21(26)27)4-9-18(12)30-15-5-8-17(24)19(11-15)31(28,29)16-6-2-13(22)3-7-16/h2-11,24H,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid?
2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid has a molecular weight of 445.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-3-methylanilino]-2-oxoacetic acid is sourced from PubChem (CID 10182059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).