3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid

C20H18FNO4S — CID 70246798

IUPAC3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(CCC(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO4S/c1-27(25,26)17-9-4-14(5-10-17)20-18(13-2-6-15(21)7-3-13)12-16(22-20)8-11-19(23)24/h2-7,9-10,12,22H,8,11H2,1H3,(H,23,24)
InChIKeyKWZOCPSGLOEWSO-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.91
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid

3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 70246798) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID70246798
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(CCC(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO4S/c1-27(25,26)17-9-4-14(5-10-17)20-18(13-2-6-15(21)7-3-13)12-16(22-20)8-11-19(23)24/h2-7,9-10,12,22H,8,11H2,1H3,(H,23,24)
InChIKeyKWZOCPSGLOEWSO-UHFFFAOYSA-N
XLogP3.91
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
1-(3-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-Pyrrole-3-acetic acid ethyl ester
CID 23634884
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-p-tolyl-1H-pyrrol-3-yl]-acetic acid
CID 44400334
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-phenyl-1H-pyrrol-3-yl]-acetic acid
CID 44400364
2-Methyl-5-[4-(methylsulfonyl)phenyl]-1-[3-(fluoro)phenyl]-1H-pyrrol-3-acetic acid
CID 46229713
2-Methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetic acid
CID 46229714
3-Hydroxypropyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 54669883
2-[1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulphonylphenyl)-1H-pyrrol-3-yl]acetic Acid
CID 56833630
2-[2-Methyl-1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetic acid
CID 56833631
3-Hydroxypropyl 2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 56833837
ethyl [2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(fluoro)phenyl]-1H-pyrrol-3-yl]-acetate
CID 23634643
Butyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 44818112

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid (CID 70246798) is 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid is CS(=O)(=O)c1ccc(-c2[nH]c(CCC(=O)O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is KWZOCPSGLOEWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-27(25,26)17-9-4-14(5-10-17)20-18(13-2-6-15(21)7-3-13)12-16(22-20)8-11-19(23)24/h2-7,9-10,12,22H,8,11H2,1H3,(H,23,24).
What are the key properties of 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid?
3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 70246798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).