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

C18H18FNO4S — CID 19700407

IUPAC5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2CC(C(=O)O)NC2c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO4S/c1-11-6-8-12(9-7-11)25(23,24)16-10-15(18(21)22)20-17(16)13-4-2-3-5-14(13)19/h2-9,15-17,20H,10H2,1H3,(H,21,22)
InChIKeyHIPZVYATTWHKQD-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.46
Rot. Bonds4

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

5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 19700407) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID19700407
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2CC(C(=O)O)NC2c2ccccc2F)cc1
InChIInChI=1S/C18H18FNO4S/c1-11-6-8-12(9-7-11)25(23,24)16-10-15(18(21)22)20-17(16)13-4-2-3-5-14(13)19/h2-9,15-17,20H,10H2,1H3,(H,21,22)
InChIKeyHIPZVYATTWHKQD-UHFFFAOYSA-N
XLogP2.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 19700407) is 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)C2CC(C(=O)O)NC2c2ccccc2F)cc1.
What is the InChIKey of 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is HIPZVYATTWHKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-11-6-8-12(9-7-11)25(23,24)16-10-15(18(21)22)20-17(16)13-4-2-3-5-14(13)19/h2-9,15-17,20H,10H2,1H3,(H,21,22).
What are the key properties of 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19700407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).