2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid

C22H22FNO4S — CID 71711644

IUPAC2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H22FNO4S/c1-13(2)24-29(27,28)19-8-5-15(6-9-19)22-14(3)17(11-21(25)26)10-16-4-7-18(23)12-20(16)22/h4-10,12-13,24H,11H2,1-3H3,(H,25,26)
InChIKeyGXVLEZZXTLMHOF-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.27
Rot. Bonds6

About 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid

2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid (PubChem CID 71711644) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
PubChem CID71711644
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H22FNO4S/c1-13(2)24-29(27,28)19-8-5-15(6-9-19)22-14(3)17(11-21(25)26)10-16-4-7-18(23)12-20(16)22/h4-10,12-13,24H,11H2,1-3H3,(H,25,26)
InChIKeyGXVLEZZXTLMHOF-UHFFFAOYSA-N
XLogP4.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
sodium 2-[2-[(naphthalen-2-ylsulfonylamino)methyl]-2,3-dihydro-1H-inden-5-yl]acetate
CID 23673317
[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
2-[6-Chloro-4-[4-(cyclohexylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711327
2-[6-Chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
CID 71711385
{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
2-[6-Fluoro-4-[4-(2-hydroxyethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
CID 71711711

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid (CID 71711644) is 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
The InChIKey is GXVLEZZXTLMHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-13(2)24-29(27,28)19-8-5-15(6-9-19)22-14(3)17(11-21(25)26)10-16-4-7-18(23)12-20(16)22/h4-10,12-13,24H,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).