2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid

C26H28FNO5S2 — CID 58712928

IUPAC2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C26H28FNO5S2/c1-3-14-28(15-16-34-21-10-13-25(19(2)17-21)33-18-26(29)30)35(31,32)22-11-8-20(9-12-22)23-6-4-5-7-24(23)27/h4-13,17H,3,14-16,18H2,1-2H3,(H,29,30)
InChIKeyGECHTKUJFXZAGE-UHFFFAOYSA-N
MW517.64 g/mol
LogP5.46
Rot. Bonds12

About 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 58712928) has the molecular formula C26H28FNO5S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID58712928
Molecular FormulaC26H28FNO5S2
Molecular Weight517.64 g/mol
Exact Mass517.14
IUPAC Name2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C26H28FNO5S2/c1-3-14-28(15-16-34-21-10-13-25(19(2)17-21)33-18-26(29)30)35(31,32)22-11-8-20(9-12-22)23-6-4-5-7-24(23)27/h4-13,17H,3,14-16,18H2,1-2H3,(H,29,30)
InChIKeyGECHTKUJFXZAGE-UHFFFAOYSA-N
XLogP5.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid (CID 58712928) is 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid is CCCN(CCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is GECHTKUJFXZAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5S2/c1-3-14-28(15-16-34-21-10-13-25(19(2)17-21)33-18-26(29)30)35(31,32)22-11-8-20(9-12-22)23-6-4-5-7-24(23)27/h4-13,17H,3,14-16,18H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 517.64 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58712928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).