2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

C22H21F3N2O6S — CID 67527773

IUPAC2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCc1noc(C)c1S(=O)(=O)N(C)Cc1ccc(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H21F3N2O6S/c1-13-21(14(2)33-26-13)34(30,31)27(3)11-15-7-8-19(32-12-20(28)29)18(9-15)16-5-4-6-17(10-16)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeySMTLPEBQFBPYTL-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.26
Rot. Bonds8

About 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid

2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (PubChem CID 67527773) has the molecular formula C22H21F3N2O6S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
PubChem CID67527773
Molecular FormulaC22H21F3N2O6S
Molecular Weight498.48 g/mol
Exact Mass498.11
IUPAC Name2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
SMILESCc1noc(C)c1S(=O)(=O)N(C)Cc1ccc(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H21F3N2O6S/c1-13-21(14(2)33-26-13)34(30,31)27(3)11-15-7-8-19(32-12-20(28)29)18(9-15)16-5-4-6-17(10-16)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeySMTLPEBQFBPYTL-UHFFFAOYSA-N
XLogP4.26
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789
2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 70845568
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
CID 46898400
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 66868532
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27687532
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
N-[(5-fluoro-2-methoxyphenyl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 24608462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid (CID 67527773) is 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccc(OCC(=O)O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
The InChIKey is SMTLPEBQFBPYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6S/c1-13-21(14(2)33-26-13)34(30,31)27(3)11-15-7-8-19(32-12-20(28)29)18(9-15)16-5-4-6-17(10-16)22(23,24)25/h4-10H,11-12H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid?
2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid has a molecular weight of 498.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 67527773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).