2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C17H16Cl2FNO5S — CID 41421942

IUPAC2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCCOc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16Cl2FNO5S/c1-21(27(23,24)14-5-3-13(20)4-6-14)11-17(22)26-9-8-25-16-7-2-12(18)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyYTVNLXJNOKTEGO-UHFFFAOYSA-N
MW436.29 g/mol
LogP3.38
Rot. Bonds8

About 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 41421942) has the molecular formula C17H16Cl2FNO5S and a molecular weight of 436.29 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID41421942
Molecular FormulaC17H16Cl2FNO5S
Molecular Weight436.29 g/mol
Exact Mass435.01
IUPAC Name2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCCOc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16Cl2FNO5S/c1-21(27(23,24)14-5-3-13(20)4-6-14)11-17(22)26-9-8-25-16-7-2-12(18)10-15(16)19/h2-7,10H,8-9,11H2,1H3
InChIKeyYTVNLXJNOKTEGO-UHFFFAOYSA-N
XLogP3.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 41421942) is 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCCOc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is YTVNLXJNOKTEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO5S/c1-21(27(23,24)14-5-3-13(20)4-6-14)11-17(22)26-9-8-25-16-7-2-12(18)10-15(16)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 436.29 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 41421942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).