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

C21H21FN2O6S — CID 46898789

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCc1noc(C)c1-c1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C21H21FN2O6S/c1-13-21(14(2)30-23-13)18-10-15(4-9-19(18)29-12-20(25)26)11-24(3)31(27,28)17-7-5-16(22)6-8-17/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKeyQBDGWUMYNHCFIE-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.38
Rot. Bonds8

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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 46898789) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID46898789
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCc1noc(C)c1-c1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C21H21FN2O6S/c1-13-21(14(2)30-23-13)18-10-15(4-9-19(18)29-12-20(25)26)11-24(3)31(27,28)17-7-5-16(22)6-8-17/h4-10H,11-12H2,1-3H3,(H,25,26)
InChIKeyQBDGWUMYNHCFIE-UHFFFAOYSA-N
XLogP3.38
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
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-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 67527773
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
N-[(5-fluoro-2-methoxyphenyl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 24608462
N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-2-methoxyphenyl]acetamide
CID 8797927
N-[[4-(aminomethyl)phenyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 60923004

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (CID 46898789) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is Cc1noc(C)c1-c1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is QBDGWUMYNHCFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-13-21(14(2)30-23-13)18-10-15(4-9-19(18)29-12-20(25)26)11-24(3)31(27,28)17-7-5-16(22)6-8-17/h4-10H,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 448.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 46898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).