2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

C22H19Cl2FN2O5S — CID 89025870

IUPAC2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1cc(-c2cccc(N)c2)c(OCC(=O)O)cc1Cl)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN2O5S/c1-27(33(30,31)16-5-6-20(25)19(24)9-16)11-14-8-17(13-3-2-4-15(26)7-13)21(10-18(14)23)32-12-22(28)29/h2-10H,11-12,26H2,1H3,(H,28,29)
InChIKeyMJTQPPCIGREIJM-UHFFFAOYSA-N
MW513.37 g/mol
LogP4.67
Rot. Bonds8

About 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid

2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 89025870) has the molecular formula C22H19Cl2FN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID89025870
Molecular FormulaC22H19Cl2FN2O5S
Molecular Weight513.37 g/mol
Exact Mass512.04
IUPAC Name2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1cc(-c2cccc(N)c2)c(OCC(=O)O)cc1Cl)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H19Cl2FN2O5S/c1-27(33(30,31)16-5-6-20(25)19(24)9-16)11-14-8-17(13-3-2-4-15(26)7-13)21(10-18(14)23)32-12-22(28)29/h2-10H,11-12,26H2,1H3,(H,28,29)
InChIKeyMJTQPPCIGREIJM-UHFFFAOYSA-N
XLogP4.67
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]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-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
2-[2-(3-amino-5-fluorophenyl)-5-fluoro-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025827
3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937737
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
N-[(5-amino-2-chlorophenyl)methyl]-3-chloro-N-methylbenzenesulfonamide
CID 43550905
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
3-amino-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105167
N-(2-aminoethyl)-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 62685889
3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 7937766

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid (CID 89025870) is 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is CN(Cc1cc(-c2cccc(N)c2)c(OCC(=O)O)cc1Cl)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is MJTQPPCIGREIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O5S/c1-27(33(30,31)16-5-6-20(25)19(24)9-16)11-14-8-17(13-3-2-4-15(26)7-13)21(10-18(14)23)32-12-22(28)29/h2-10H,11-12,26H2,1H3,(H,28,29).
What are the key properties of 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid?
2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 513.37 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-5-chloro-4-[[(3-chloro-4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 89025870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).