2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid

C25H25F2NO6S — CID 53240905

IUPAC2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid
SMILESCCS(=O)(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C25H25F2NO6S/c1-3-35(31,32)28(15-25(29)30)14-17-5-4-6-18(11-17)16-34-20-9-7-19(8-10-20)21-12-22(26)23(27)13-24(21)33-2/h4-13H,3,14-16H2,1-2H3,(H,29,30)
InChIKeyDJYRDWJHGSHICA-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.46
Rot. Bonds11

About 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid (PubChem CID 53240905) has the molecular formula C25H25F2NO6S and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid
PubChem CID53240905
Molecular FormulaC25H25F2NO6S
Molecular Weight505.54 g/mol
Exact Mass505.14
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid
SMILESCCS(=O)(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C25H25F2NO6S/c1-3-35(31,32)28(15-25(29)30)14-17-5-4-6-18(11-17)16-34-20-9-7-19(8-10-20)21-12-22(26)23(27)13-24(21)33-2/h4-13H,3,14-16H2,1-2H3,(H,29,30)
InChIKeyDJYRDWJHGSHICA-UHFFFAOYSA-N
XLogP4.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid (CID 53240905) is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid is CCS(=O)(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
The InChIKey is DJYRDWJHGSHICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO6S/c1-3-35(31,32)28(15-25(29)30)14-17-5-4-6-18(11-17)16-34-20-9-7-19(8-10-20)21-12-22(26)23(27)13-24(21)33-2/h4-13H,3,14-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid has a molecular weight of 505.54 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid is sourced from PubChem (CID 53240905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).