2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C20H18FNO5S — CID 21084759

IUPAC2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)cc1
InChIInChI=1S/C20H18FNO5S/c1-28(26,27)14-8-5-12(6-9-14)13-7-10-18(17(21)11-13)22-19(23)15-3-2-4-16(15)20(24)25/h5-11H,2-4H2,1H3,(H,22,23)(H,24,25)
InChIKeyISNVQKJOKSSYDV-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.40
Rot. Bonds5

About 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084759) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084759
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)cc1
InChIInChI=1S/C20H18FNO5S/c1-28(26,27)14-8-5-12(6-9-14)13-7-10-18(17(21)11-13)22-19(23)15-3-2-4-16(15)20(24)25/h5-11H,2-4H2,1H3,(H,22,23)(H,24,25)
InChIKeyISNVQKJOKSSYDV-UHFFFAOYSA-N
XLogP3.40
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084759) is 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)cc1.
What is the InChIKey of 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is ISNVQKJOKSSYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-28(26,27)14-8-5-12(6-9-14)13-7-10-18(17(21)11-13)22-19(23)15-3-2-4-16(15)20(24)25/h5-11H,2-4H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 403.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).