2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

C17H15FN2O6S — CID 19700388

IUPAC2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCNC1c1ccccc1F
InChIInChI=1S/C17H15FN2O6S/c18-14-4-2-1-3-13(14)15-17(16(21)22,9-10-19-15)27(25,26)12-7-5-11(6-8-12)20(23)24/h1-8,15,19H,9-10H2,(H,21,22)
InChIKeyUMMQOUWJMONXQW-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.07
Rot. Bonds5

About 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 19700388) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID19700388
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCNC1c1ccccc1F
InChIInChI=1S/C17H15FN2O6S/c18-14-4-2-1-3-13(14)15-17(16(21)22,9-10-19-15)27(25,26)12-7-5-11(6-8-12)20(23)24/h1-8,15,19H,9-10H2,(H,21,22)
InChIKeyUMMQOUWJMONXQW-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 19700388) is 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCNC1c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is UMMQOUWJMONXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c18-14-4-2-1-3-13(14)15-17(16(21)22,9-10-19-15)27(25,26)12-7-5-11(6-8-12)20(23)24/h1-8,15,19H,9-10H2,(H,21,22).
What are the key properties of 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-(4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19700388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).