3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate

C17H17ClFNO5S — CID 43056408

IUPAC3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C17H17ClFNO5S/c1-20-26(22,23)14-7-8-16(18)15(11-14)17(21)25-10-2-9-24-13-5-3-12(19)4-6-13/h3-8,11,20H,2,9-10H2,1H3
InChIKeyWCJVYJIWRHIUIQ-UHFFFAOYSA-N
MW401.84 g/mol
LogP3.01
Rot. Bonds8

About 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate

3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate (PubChem CID 43056408) has the molecular formula C17H17ClFNO5S and a molecular weight of 401.84 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate
PubChem CID43056408
Molecular FormulaC17H17ClFNO5S
Molecular Weight401.84 g/mol
Exact Mass401.05
IUPAC Name3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCCCOc2ccc(F)cc2)c1
InChIInChI=1S/C17H17ClFNO5S/c1-20-26(22,23)14-7-8-16(18)15(11-14)17(21)25-10-2-9-24-13-5-3-12(19)4-6-13/h3-8,11,20H,2,9-10H2,1H3
InChIKeyWCJVYJIWRHIUIQ-UHFFFAOYSA-N
XLogP3.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-fluorophenyl)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975123
butyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18169512
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974
2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
CID 9229725
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974872
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 30327868
methyl 2-chloro-5-[2-(4-ethylphenoxy)ethylsulfamoyl]benzoate
CID 100557630
[2-(3-methylbutylamino)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974945

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate (CID 43056408) is 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(Cl)c(C(=O)OCCCOc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate?
The InChIKey is WCJVYJIWRHIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO5S/c1-20-26(22,23)14-7-8-16(18)15(11-14)17(21)25-10-2-9-24-13-5-3-12(19)4-6-13/h3-8,11,20H,2,9-10H2,1H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate?
3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate has a molecular weight of 401.84 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 2-chloro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 43056408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).