4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C17H16FNO4S — CID 19709500

IUPAC4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C17H16FNO4S/c18-13-9-5-4-8-12(13)16-15(10-14(19-16)17(20)21)24(22,23)11-6-2-1-3-7-11/h1-9,14-16,19H,10H2,(H,20,21)
InChIKeyIAAFMSQBKMDBNF-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.16
Rot. Bonds4

About 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 19709500) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID19709500
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1
InChIInChI=1S/C17H16FNO4S/c18-13-9-5-4-8-12(13)16-15(10-14(19-16)17(20)21)24(22,23)11-6-2-1-3-7-11/h1-9,14-16,19H,10H2,(H,20,21)
InChIKeyIAAFMSQBKMDBNF-UHFFFAOYSA-N
XLogP2.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (4s,5s)-4-(ethenylsulfonyl)-5-phenyl-l-prolinate
CID 44573126
Methyl (4s,5s)-4-(ethenylsulfonyl)-5-(2-fluorophenyl)-l-prolinate
CID 44573181
Methyl (4s,5s)-4-(ethenylsulfonyl)-5-(3-fluorophenyl)-l-prolinate
CID 44573182
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 146167648
tert-butyl (2R,3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 146167649
methyl (2R,3R,4R,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 101553205
5-(2-Fluorophenyl)-4-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 19700378
4-(4-Acetamidophenyl)sulfonyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19700380
4-(4-Chlorophenyl)sulfonyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19700401
5-(2-Fluorophenyl)-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 19700407
5-(2-Fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 19700409
5-(2-Fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
CID 19700420

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 19709500) is 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IAAFMSQBKMDBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-13-9-5-4-8-12(13)16-15(10-14(19-16)17(20)21)24(22,23)11-6-2-1-3-7-11/h1-9,14-16,19H,10H2,(H,20,21).
What are the key properties of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19709500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).