2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid

C25H24F3NO5S — CID 18677892

IUPAC2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid
SMILESCN(CCC(Oc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-29(17-24(30)31)16-15-23(18-5-3-2-4-6-18)34-20-9-13-22(14-10-20)35(32,33)21-11-7-19(8-12-21)25(26,27)28/h2-14,23H,15-17H2,1H3,(H,30,31)
InChIKeyAMWKIXFMDPBGJV-UHFFFAOYSA-N
MW507.53 g/mol
LogP5.06
Rot. Bonds10

About 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid

2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid (PubChem CID 18677892) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid
PubChem CID18677892
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid
SMILESCN(CCC(Oc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1)CC(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-29(17-24(30)31)16-15-23(18-5-3-2-4-6-18)34-20-9-13-22(14-10-20)35(32,33)21-11-7-19(8-12-21)25(26,27)28/h2-14,23H,15-17H2,1H3,(H,30,31)
InChIKeyAMWKIXFMDPBGJV-UHFFFAOYSA-N
XLogP5.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid (CID 18677892) is 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid is CN(CCC(Oc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid?
The InChIKey is AMWKIXFMDPBGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-29(17-24(30)31)16-15-23(18-5-3-2-4-6-18)34-20-9-13-22(14-10-20)35(32,33)21-11-7-19(8-12-21)25(26,27)28/h2-14,23H,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid?
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid has a molecular weight of 507.53 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenyl]sulfonylphenoxy]propyl]amino]acetic acid is sourced from PubChem (CID 18677892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).