2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid

C21H20FNO5S — CID 71711711

IUPAC2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCCO)cc1
InChIInChI=1S/C21H20FNO5S/c1-13-16(11-20(25)26)10-15-2-5-17(22)12-19(15)21(13)14-3-6-18(7-4-14)29(27,28)23-8-9-24/h2-7,10,12,23-24H,8-9,11H2,1H3,(H,25,26)
InChIKeyXXKTZLMYOQTQAQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.85
Rot. Bonds7

About 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid

2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711711) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711711
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Name2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCCO)cc1
InChIInChI=1S/C21H20FNO5S/c1-13-16(11-20(25)26)10-15-2-5-17(22)12-19(15)21(13)14-3-6-18(7-4-14)29(27,28)23-8-9-24/h2-7,10,12,23-24H,8-9,11H2,1H3,(H,25,26)
InChIKeyXXKTZLMYOQTQAQ-UHFFFAOYSA-N
XLogP2.85
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

{6-Fluoro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711508
2-[4-[4-(Benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71711577
[4-(1-Benzenesulfonyl-piperidin-4-yl)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 71603975
{6-Fluoro-4-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-naphthalen-2-yl}-acetic acid
CID 71603976
{6-Fluoro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711509
[4-(4-Diethylsulfamoyl-phenyl)-6-fluoro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711511
[4-(4-Cyclohexylsulfamoyl-phenyl)-6-fluoro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711512
[6-Fluoro-4-(4-methansulfonyl-phenyl)-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711573
{6-Chloro-4-[4-(2-hydroxyethylsulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711575
2-[6-Fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
CID 71711644
2-[6-Fluoro-3-methyl-4-[(4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46205853
2-[7-[(Naphthalen-2-ylsulfonylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetic acid
CID 9954506

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid (CID 71711711) is 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCCO)cc1.
What is the InChIKey of 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is XXKTZLMYOQTQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c1-13-16(11-20(25)26)10-15-2-5-17(22)12-19(15)21(13)14-3-6-18(7-4-14)29(27,28)23-8-9-24/h2-7,10,12,23-24H,8-9,11H2,1H3,(H,25,26).
What are the key properties of 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).