[3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate

C17H17ClFNO4S — CID 24671730

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C17H17ClFNO4S/c1-20(2)25(22,23)13-6-3-5-12(9-13)11-24-17(21)10-14-15(18)7-4-8-16(14)19/h3-9H,10-11H2,1-2H3
InChIKeyXCNRAKDTHOFZRL-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.02
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate

[3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 24671730) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID24671730
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C17H17ClFNO4S/c1-20(2)25(22,23)13-6-3-5-12(9-13)11-24-17(21)10-14-15(18)7-4-8-16(14)19/h3-9H,10-11H2,1-2H3
InChIKeyXCNRAKDTHOFZRL-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Chlorophenyl)methyl 3-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2404170
(2-Chloro-6-fluorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 2715346
[3-(Dimethylsulfamoyl)phenyl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2441625
(2-Chloro-6-fluorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715349
Methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878754
(2-Fluorophenyl)methyl 3-(diethylsulfamoyl)benzoate
CID 2347285
(2-Chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2417676
(2-Chloro-6-fluorophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2584320
(2,6-Dichlorophenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2584324
[2-(3-Chlorophenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2646253
(2-Chloro-6-fluorophenyl)methyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2715342
(2-Chloro-6-fluorophenyl)methyl 4-sulfamoylbenzoate
CID 2995767

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate (CID 24671730) is [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate is CN(C)S(=O)(=O)c1cccc(COC(=O)Cc2c(F)cccc2Cl)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is XCNRAKDTHOFZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c1-20(2)25(22,23)13-6-3-5-12(9-13)11-24-17(21)10-14-15(18)7-4-8-16(14)19/h3-9H,10-11H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate?
[3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 385.84 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 24671730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).