2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid

C20H18FNO5S — CID 59350812

IUPAC2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid
SMILESCNS(=O)(=O)c1ccc(C(O)c2cc(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C20H18FNO5S/c1-22-28(26,27)16-6-3-13(4-7-16)20(25)18-9-12(10-19(23)24)8-14-2-5-15(21)11-17(14)18/h2-9,11,20,22,25H,10H2,1H3,(H,23,24)
InChIKeyYFIFWPMEBBRQMM-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.60
Rot. Bonds6

About 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid

2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid (PubChem CID 59350812) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid
PubChem CID59350812
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid
SMILESCNS(=O)(=O)c1ccc(C(O)c2cc(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C20H18FNO5S/c1-22-28(26,27)16-6-3-13(4-7-16)20(25)18-9-12(10-19(23)24)8-14-2-5-15(21)11-17(14)18/h2-9,11,20,22,25H,10H2,1H3,(H,23,24)
InChIKeyYFIFWPMEBBRQMM-UHFFFAOYSA-N
XLogP2.60
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid (CID 59350812) is 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid is CNS(=O)(=O)c1ccc(C(O)c2cc(CC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid?
The InChIKey is YFIFWPMEBBRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-22-28(26,27)16-6-3-13(4-7-16)20(25)18-9-12(10-19(23)24)8-14-2-5-15(21)11-17(14)18/h2-9,11,20,22,25H,10H2,1H3,(H,23,24).
What are the key properties of 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid has a molecular weight of 403.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-[hydroxy-[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 59350812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).