2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid

C25H26FNO5S — CID 177371426

IUPAC2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(OCC(=O)O)c(F)c3)cc2)cc1
InChIInChI=1S/C25H26FNO5S/c1-17(2)15-27(33(30,31)22-11-4-18(3)5-12-22)21-9-6-19(7-10-21)20-8-13-24(23(26)14-20)32-16-25(28)29/h4-14,17H,15-16H2,1-3H3,(H,28,29)
InChIKeyJFCYUUZZWZWEHY-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.12
Rot. Bonds9

About 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid

2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid (PubChem CID 177371426) has the molecular formula C25H26FNO5S and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid
PubChem CID177371426
Molecular FormulaC25H26FNO5S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(OCC(=O)O)c(F)c3)cc2)cc1
InChIInChI=1S/C25H26FNO5S/c1-17(2)15-27(33(30,31)22-11-4-18(3)5-12-22)21-9-6-19(7-10-21)20-8-13-24(23(26)14-20)32-16-25(28)29/h4-14,17H,15-16H2,1-3H3,(H,28,29)
InChIKeyJFCYUUZZWZWEHY-UHFFFAOYSA-N
XLogP5.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid (CID 177371426) is 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(-c3ccc(OCC(=O)O)c(F)c3)cc2)cc1.
What is the InChIKey of 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid?
The InChIKey is JFCYUUZZWZWEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5S/c1-17(2)15-27(33(30,31)22-11-4-18(3)5-12-22)21-9-6-19(7-10-21)20-8-13-24(23(26)14-20)32-16-25(28)29/h4-14,17H,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid?
2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid has a molecular weight of 471.55 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 177371426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).