2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid

C23H22FNO4S — CID 71711508

IUPAC2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H22FNO4S/c1-15-18(13-22(26)27)12-17-4-7-19(24)14-21(17)23(15)16-5-8-20(9-6-16)30(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,26,27)
InChIKeyIVSKDFSTWCWYKU-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.37
Rot. Bonds5

About 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid

2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid (PubChem CID 71711508) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
PubChem CID71711508
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H22FNO4S/c1-15-18(13-22(26)27)12-17-4-7-19(24)14-21(17)23(15)16-5-8-20(9-6-16)30(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,26,27)
InChIKeyIVSKDFSTWCWYKU-UHFFFAOYSA-N
XLogP4.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{6-Chloro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71680626
[6-Chloro-4-(4-diethylsulfamoyl-phenyl)-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711381
2-[4-[4-(Benzylsulfamoyl)phenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 71711577
{4-[1-(2-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71572193
[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
{4-[1-(3-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604043
{4-[1-(4-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604044
{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

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid (CID 71711508) is 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
The InChIKey is IVSKDFSTWCWYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-15-18(13-22(26)27)12-17-4-7-19(24)14-21(17)23(15)16-5-8-20(9-6-16)30(28,29)25-10-2-3-11-25/h4-9,12,14H,2-3,10-11,13H2,1H3,(H,26,27).
What are the key properties of 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid?
2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).