2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid

C17H18ClNO3S — CID 11739625

IUPAC2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccccc1Sc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C17H18ClNO3S/c1-19(12-17(20)21)10-11-22-15-4-2-3-5-16(15)23-14-8-6-13(18)7-9-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyXYYGRXKAUBORHW-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.89
Rot. Bonds8

About 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid

2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid (PubChem CID 11739625) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
PubChem CID11739625
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccccc1Sc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C17H18ClNO3S/c1-19(12-17(20)21)10-11-22-15-4-2-3-5-16(15)23-14-8-6-13(18)7-9-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyXYYGRXKAUBORHW-UHFFFAOYSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid (CID 11739625) is 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid is CN(CCOc1ccccc1Sc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The InChIKey is XYYGRXKAUBORHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-19(12-17(20)21)10-11-22-15-4-2-3-5-16(15)23-14-8-6-13(18)7-9-14/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid has a molecular weight of 351.86 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid is sourced from PubChem (CID 11739625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).