3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

C22H17ClFNO7S — CID 10117457

IUPAC3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H17ClFNO7S/c1-12-8-14(25-20(27)11-21(28)29)9-17(23)22(12)32-15-4-7-18(26)19(10-15)33(30,31)16-5-2-13(24)3-6-16/h2-10,26H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyABFCGJGGMKHFBJ-UHFFFAOYSA-N
MW493.90 g/mol
LogP4.53
Rot. Bonds7

About 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid

3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (PubChem CID 10117457) has the molecular formula C22H17ClFNO7S and a molecular weight of 493.90 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
PubChem CID10117457
Molecular FormulaC22H17ClFNO7S
Molecular Weight493.90 g/mol
Exact Mass493.04
IUPAC Name3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid
SMILESCc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H17ClFNO7S/c1-12-8-14(25-20(27)11-21(28)29)9-17(23)22(12)32-15-4-7-18(26)19(10-15)33(30,31)16-5-2-13(24)3-6-16/h2-10,26H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyABFCGJGGMKHFBJ-UHFFFAOYSA-N
XLogP4.53
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid (CID 10117457) is 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
The InChIKey is ABFCGJGGMKHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO7S/c1-12-8-14(25-20(27)11-21(28)29)9-17(23)22(12)32-15-4-7-18(26)19(10-15)33(30,31)16-5-2-13(24)3-6-16/h2-10,26H,11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid?
3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid has a molecular weight of 493.90 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]-5-methylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 10117457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).