2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid

C16H15ClFNO5S — CID 54586636

IUPAC2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid
SMILESCN(c1ccc(-c2cc(F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H15ClFNO5S/c1-19(25(2,22)23)11-4-5-12(14(17)8-11)13-7-10(18)3-6-15(13)24-9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyWBTRGYNCKRJCSO-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.01
Rot. Bonds6

About 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid

2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid (PubChem CID 54586636) has the molecular formula C16H15ClFNO5S and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid
PubChem CID54586636
Molecular FormulaC16H15ClFNO5S
Molecular Weight387.82 g/mol
Exact Mass387.03
IUPAC Name2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid
SMILESCN(c1ccc(-c2cc(F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H15ClFNO5S/c1-19(25(2,22)23)11-4-5-12(14(17)8-11)13-7-10(18)3-6-15(13)24-9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyWBTRGYNCKRJCSO-UHFFFAOYSA-N
XLogP3.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid (CID 54586636) is 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid is CN(c1ccc(-c2cc(F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid?
The InChIKey is WBTRGYNCKRJCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO5S/c1-19(25(2,22)23)11-4-5-12(14(17)8-11)13-7-10(18)3-6-15(13)24-9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid?
2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid has a molecular weight of 387.82 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 54586636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).