2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C18H20FNO6S — CID 7976122

IUPAC2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1
InChIInChI=1S/C18H20FNO6S/c1-20(2)27(22,23)15-8-9-17(19)16(12-15)18(21)26-11-10-25-14-6-4-13(24-3)5-7-14/h4-9,12H,10-11H2,1-3H3
InChIKeyYPSVGZYIGZUYIU-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.32
Rot. Bonds8

About 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976122) has the molecular formula C18H20FNO6S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976122
Molecular FormulaC18H20FNO6S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCOc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1
InChIInChI=1S/C18H20FNO6S/c1-20(2)27(22,23)15-8-9-17(19)16(12-15)18(21)26-11-10-25-14-6-4-13(24-3)5-7-14/h4-9,12H,10-11H2,1-3H3
InChIKeyYPSVGZYIGZUYIU-UHFFFAOYSA-N
XLogP2.32
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-bromo-2-fluorobenzoate
CID 33077530
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-amino-4-fluorobenzoate
CID 25486421
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976122) is 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is COc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is YPSVGZYIGZUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO6S/c1-20(2)27(22,23)15-8-9-17(19)16(12-15)18(21)26-11-10-25-14-6-4-13(24-3)5-7-14/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 397.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).