2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

C23H20F3NO6S — CID 46899076

IUPAC2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(OCC(=O)O)c(-c3cc(F)cc(F)c3)c2)cc1F
InChIInChI=1S/C23H20F3NO6S/c1-27(34(30,31)18-4-6-22(32-2)20(26)11-18)12-14-3-5-21(33-13-23(28)29)19(7-14)15-8-16(24)10-17(25)9-15/h3-11H,12-13H2,1-2H3,(H,28,29)
InChIKeyHBVWEVYOUABZLK-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.06
Rot. Bonds9

About 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 46899076) has the molecular formula C23H20F3NO6S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID46899076
Molecular FormulaC23H20F3NO6S
Molecular Weight495.48 g/mol
Exact Mass495.10
IUPAC Name2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(OCC(=O)O)c(-c3cc(F)cc(F)c3)c2)cc1F
InChIInChI=1S/C23H20F3NO6S/c1-27(34(30,31)18-4-6-22(32-2)20(26)11-18)12-14-3-5-21(33-13-23(28)29)19(7-14)15-8-16(24)10-17(25)9-15/h3-11H,12-13H2,1-2H3,(H,28,29)
InChIKeyHBVWEVYOUABZLK-UHFFFAOYSA-N
XLogP4.06
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025827
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
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
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonylamino]methyl]phenoxy]acetic acid
CID 46898937
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
CID 46898400
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 18191989
6-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 39794843

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (CID 46899076) is 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is COc1ccc(S(=O)(=O)N(C)Cc2ccc(OCC(=O)O)c(-c3cc(F)cc(F)c3)c2)cc1F.
What is the InChIKey of 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is HBVWEVYOUABZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO6S/c1-27(34(30,31)18-4-6-22(32-2)20(26)11-18)12-14-3-5-21(33-13-23(28)29)19(7-14)15-8-16(24)10-17(25)9-15/h3-11H,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 495.48 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 46899076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).