1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid

C19H20FNO4S — CID 22250523

IUPAC1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2C(C(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO4S/c1-2-13-3-9-16(10-4-13)26(24,25)21-17(11-12-18(21)19(22)23)14-5-7-15(20)8-6-14/h3-10,17-18H,2,11-12H2,1H3,(H,22,23)
InChIKeyPZEMHRWLYDEYSB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.37
Rot. Bonds5

About 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid

1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 22250523) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID22250523
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2C(C(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO4S/c1-2-13-3-9-16(10-4-13)26(24,25)21-17(11-12-18(21)19(22)23)14-5-7-15(20)8-6-14/h3-10,17-18H,2,11-12H2,1H3,(H,22,23)
InChIKeyPZEMHRWLYDEYSB-UHFFFAOYSA-N
XLogP3.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 22250523) is 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid is CCc1ccc(S(=O)(=O)N2C(C(=O)O)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PZEMHRWLYDEYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-2-13-3-9-16(10-4-13)26(24,25)21-17(11-12-18(21)19(22)23)14-5-7-15(20)8-6-14/h3-10,17-18H,2,11-12H2,1H3,(H,22,23).
What are the key properties of 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid?
1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22250523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).