2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid

C25H25F2NO6S — CID 123696668

IUPAC2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid
SMILESCCS(=O)(=O)N(CC(=O)O)Cc1cccc(COc2cc(OC)c(-c3ccc(F)cc3)cc2F)c1
InChIInChI=1S/C25H25F2NO6S/c1-3-35(31,32)28(15-25(29)30)14-17-5-4-6-18(11-17)16-34-24-13-23(33-2)21(12-22(24)27)19-7-9-20(26)10-8-19/h4-13H,3,14-16H2,1-2H3,(H,29,30)
InChIKeyKUPCJDQTHLASPE-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.46
Rot. Bonds11

About 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid

2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid (PubChem CID 123696668) has the molecular formula C25H25F2NO6S and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid
PubChem CID123696668
Molecular FormulaC25H25F2NO6S
Molecular Weight505.54 g/mol
Exact Mass505.14
IUPAC Name2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid
SMILESCCS(=O)(=O)N(CC(=O)O)Cc1cccc(COc2cc(OC)c(-c3ccc(F)cc3)cc2F)c1
InChIInChI=1S/C25H25F2NO6S/c1-3-35(31,32)28(15-25(29)30)14-17-5-4-6-18(11-17)16-34-24-13-23(33-2)21(12-22(24)27)19-7-9-20(26)10-8-19/h4-13H,3,14-16H2,1-2H3,(H,29,30)
InChIKeyKUPCJDQTHLASPE-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

Analyze 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
CID 58293926
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
CID 58293992
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(1-methylpiperidine-4-carbonyl)amino]acetic acid
CID 53240908
2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 52933305
ethyl 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetate
CID 58293999
2-[[3-[[carboxymethyl(methylsulfonyl)amino]methyl]phenyl]methyl-methylsulfonylamino]acetic acid
CID 24761777
1-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxy]-2,4-dimethoxybenzene
CID 91038963
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid
CID 142696090
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
N-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434497

Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid (CID 123696668) is 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid is CCS(=O)(=O)N(CC(=O)O)Cc1cccc(COc2cc(OC)c(-c3ccc(F)cc3)cc2F)c1.
What is the InChIKey of 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid?
The InChIKey is KUPCJDQTHLASPE-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)16-34-24-13-23(33-2)21(12-22(24)27)19-7-9-20(26)10-8-19/h4-13H,3,14-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid?
2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]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-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 123696668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).