5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

C17H15FN2O6S — CID 19700409

IUPAC5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1
InChIInChI=1S/C17H15FN2O6S/c18-13-4-2-1-3-12(13)16-15(9-14(19-16)17(21)22)27(25,26)11-7-5-10(6-8-11)20(23)24/h1-8,14-16,19H,9H2,(H,21,22)
InChIKeyKRTXSBKXEFNSKM-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.06
Rot. Bonds5

About 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 19700409) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID19700409
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1
InChIInChI=1S/C17H15FN2O6S/c18-13-4-2-1-3-12(13)16-15(9-14(19-16)17(21)22)27(25,26)11-7-5-10(6-8-11)20(23)24/h1-8,14-16,19H,9H2,(H,21,22)
InChIKeyKRTXSBKXEFNSKM-UHFFFAOYSA-N
XLogP2.06
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 19700409) is 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1.
What is the InChIKey of 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is KRTXSBKXEFNSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c18-13-4-2-1-3-12(13)16-15(9-14(19-16)17(21)22)27(25,26)11-7-5-10(6-8-11)20(23)24/h1-8,14-16,19H,9H2,(H,21,22).
What are the key properties of 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19700409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).