2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid

C22H25ClF3NO5S2 — CID 68745823

IUPAC2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCCN(CC(C)Sc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3NO5S2/c1-4-9-27(34(30,31)17-6-7-19(23)18(11-17)22(24,25)26)12-15(3)33-16-5-8-20(14(2)10-16)32-13-21(28)29/h5-8,10-11,15H,4,9,12-13H2,1-3H3,(H,28,29)
InChIKeyOMQIFTMKBUBDQS-UHFFFAOYSA-N
MW540.03 g/mol
LogP5.71
Rot. Bonds11

About 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 68745823) has the molecular formula C22H25ClF3NO5S2 and a molecular weight of 540.03 g/mol. Its IUPAC name is 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID68745823
Molecular FormulaC22H25ClF3NO5S2
Molecular Weight540.03 g/mol
Exact Mass539.08
IUPAC Name2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCCCN(CC(C)Sc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H25ClF3NO5S2/c1-4-9-27(34(30,31)17-6-7-19(23)18(11-17)22(24,25)26)12-15(3)33-16-5-8-20(14(2)10-16)32-13-21(28)29/h5-8,10-11,15H,4,9,12-13H2,1-3H3,(H,28,29)
InChIKeyOMQIFTMKBUBDQS-UHFFFAOYSA-N
XLogP5.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[1-[[3-chloro-4-(4-fluorophenyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68743025
2-[2-methyl-4-[(2R)-1-[propyl-[4-(trifluoromethyl)phenyl]sulfanylamino]propan-2-yl]sulfanylphenoxy]acetic acid
CID 89104383
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 55854831
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
ethyl 2-[2-methyl-4-[(2R)-1-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl-propylamino]propan-2-yl]sulfanylphenoxy]acetate
CID 58713127
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207
2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid
CID 58713174
2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58712928
2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 141094637
2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11540081
2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58712972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid (CID 68745823) is 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid is CCCN(CC(C)Sc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is OMQIFTMKBUBDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO5S2/c1-4-9-27(34(30,31)17-6-7-19(23)18(11-17)22(24,25)26)12-15(3)33-16-5-8-20(14(2)10-16)32-13-21(28)29/h5-8,10-11,15H,4,9,12-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 540.03 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 68745823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).