2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate

C17H17Cl2NO5S — CID 39412489

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H17Cl2NO5S/c1-20(2)26(22,23)14-6-4-13(5-7-14)24-9-10-25-17(21)15-11-12(18)3-8-16(15)19/h3-8,11H,9-10H2,1-2H3
InChIKeyTYAATYIKTTVDHM-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.48
Rot. Bonds7

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate (PubChem CID 39412489) has the molecular formula C17H17Cl2NO5S and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
PubChem CID39412489
Molecular FormulaC17H17Cl2NO5S
Molecular Weight418.30 g/mol
Exact Mass417.02
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H17Cl2NO5S/c1-20(2)26(22,23)14-6-4-13(5-7-14)24-9-10-25-17(21)15-11-12(18)3-8-16(15)19/h3-8,11H,9-10H2,1-2H3
InChIKeyTYAATYIKTTVDHM-UHFFFAOYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.48
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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Related Compounds

2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-chloro-4-nitrobenzoate
CID 32707326
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate
CID 33077530
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-amino-4-fluorobenzoate
CID 25486421
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
CID 9229725
2-chloro-N-[4-(4-chlorophenoxy)butyl]-5-(dimethylsulfamoyl)benzamide
CID 16567613
2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 16531783
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 2502520
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(4-ethylphenoxy)acetate
CID 39415083

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate (CID 39412489) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate is CN(C)S(=O)(=O)c1ccc(OCCOC(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate?
The InChIKey is TYAATYIKTTVDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO5S/c1-20(2)26(22,23)14-6-4-13(5-7-14)24-9-10-25-17(21)15-11-12(18)3-8-16(15)19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate has a molecular weight of 418.30 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate is sourced from PubChem (CID 39412489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).