(2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate

C16H15ClFNO4S — CID 2417676

IUPAC(2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFNO4S/c1-19(2)24(21,22)12-8-6-11(7-9-12)16(20)23-10-13-14(17)4-3-5-15(13)18/h3-9H,10H2,1-2H3
InChIKeyHAUVAITVUREIHT-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.09
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate

(2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2417676) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2417676
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H15ClFNO4S/c1-19(2)24(21,22)12-8-6-11(7-9-12)16(20)23-10-13-14(17)4-3-5-15(13)18/h3-9H,10H2,1-2H3
InChIKeyHAUVAITVUREIHT-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate (CID 2417676) is (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is HAUVAITVUREIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-19(2)24(21,22)12-8-6-11(7-9-12)16(20)23-10-13-14(17)4-3-5-15(13)18/h3-9H,10H2,1-2H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate?
(2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 371.82 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2417676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).