methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate

C21H20FNO4S — CID 59350853

IUPACmethyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate
SMILESCNS(=O)(=O)c1ccc(Cc2cc(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H20FNO4S/c1-23-28(25,26)19-7-3-14(4-8-19)9-17-11-15(12-21(24)27-2)10-16-5-6-18(22)13-20(16)17/h3-8,10-11,13,23H,9,12H2,1-2H3
InChIKeyRJJDOLFUOWXVOS-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate

methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate (PubChem CID 59350853) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate
PubChem CID59350853
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Namemethyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate
SMILESCNS(=O)(=O)c1ccc(Cc2cc(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C21H20FNO4S/c1-23-28(25,26)19-7-3-14(4-8-19)9-17-11-15(12-21(24)27-2)10-16-5-6-18(22)13-20(16)17/h3-8,10-11,13,23H,9,12H2,1-2H3
InChIKeyRJJDOLFUOWXVOS-UHFFFAOYSA-N
XLogP3.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate (CID 59350853) is methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate is CNS(=O)(=O)c1ccc(Cc2cc(CC(=O)OC)cc3ccc(F)cc23)cc1.
What is the InChIKey of methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate?
The InChIKey is RJJDOLFUOWXVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-23-28(25,26)19-7-3-14(4-8-19)9-17-11-15(12-21(24)27-2)10-16-5-6-18(22)13-20(16)17/h3-8,10-11,13,23H,9,12H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate has a molecular weight of 401.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 59350853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).