2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

C18H20FNO7S — CID 8722382

IUPAC2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCCOc2ccc(F)cc2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C18H20FNO7S/c1-20(25-3)28(22,23)17-12-13(4-9-16(17)24-2)18(21)27-11-10-26-15-7-5-14(19)6-8-15/h4-9,12H,10-11H2,1-3H3
InChIKeyJJOIUTBZEWXINB-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.25
Rot. Bonds9

About 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722382) has the molecular formula C18H20FNO7S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722382
Molecular FormulaC18H20FNO7S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCCOc2ccc(F)cc2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C18H20FNO7S/c1-20(25-3)28(22,23)17-12-13(4-9-16(17)24-2)18(21)27-11-10-26-15-7-5-14(19)6-8-15/h4-9,12H,10-11H2,1-3H3
InChIKeyJJOIUTBZEWXINB-UHFFFAOYSA-N
XLogP2.25
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722379
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
2-(3-methylphenoxy)ethyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973233
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974148
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722413
2-(4-fluorophenoxy)ethyl 3-(diethylsulfamoyl)benzoate
CID 7970040
2-(2-fluorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974266
N-(5-fluoro-2-methylphenyl)-4-methoxy-3-[methoxy(methyl)sulfamoyl]benzamide
CID 17459398

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722382) is 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCCOc2ccc(F)cc2)cc1S(=O)(=O)N(C)OC.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is JJOIUTBZEWXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO7S/c1-20(25-3)28(22,23)17-12-13(4-9-16(17)24-2)18(21)27-11-10-26-15-7-5-14(19)6-8-15/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 413.42 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).