2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

C24H22F3NO5S — CID 70845568

IUPAC2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)N(C)Cc2ccc(OCC(=O)O)c(-c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H22F3NO5S/c1-28(34(31)20-9-7-19(32-2)8-10-20)14-16-6-11-22(33-15-23(29)30)21(12-16)17-4-3-5-18(13-17)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,29,30)
InChIKeyJOAPSBZTYFDTIC-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.00
Rot. Bonds9

About 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 70845568) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID70845568
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)N(C)Cc2ccc(OCC(=O)O)c(-c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C24H22F3NO5S/c1-28(34(31)20-9-7-19(32-2)8-10-20)14-16-6-11-22(33-15-23(29)30)21(12-16)17-4-3-5-18(13-17)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,29,30)
InChIKeyJOAPSBZTYFDTIC-UHFFFAOYSA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 67527773
4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 66868532
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
CID 46898400
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
CID 171929419
CID 171929419
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
CID 59007665
3-(carboxymethoxy)-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 68835812
2-[3-methoxy-2-phenyl-4-(6-phenylhexylcarbamoyl)-6-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 90748853
2-[5-methoxy-2-(trifluoromethyl)phenoxy]acetic acid
CID 142685473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 70845568) is 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is COc1ccc(S(=O)N(C)Cc2ccc(OCC(=O)O)c(-c3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is JOAPSBZTYFDTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c1-28(34(31)20-9-7-19(32-2)8-10-20)14-16-6-11-22(33-15-23(29)30)21(12-16)17-4-3-5-18(13-17)24(25,26)27/h3-13H,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 493.50 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 70845568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).