4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

C17H15FNO4S- — CID 19709499

IUPAC4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
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)/p-1
InChIKeyIAAFMSQBKMDBNF-UHFFFAOYSA-M
MW348.38 g/mol
LogP0.82
Rot. Bonds4

About 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate

4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 19709499) has the molecular formula C17H15FNO4S- and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID19709499
Molecular FormulaC17H15FNO4S-
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
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)/p-1
InChIKeyIAAFMSQBKMDBNF-UHFFFAOYSA-M
XLogP0.82
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19700401
benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride
CID 139692984
5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
CID 19700420
5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67661072
5-(2-fluorophenyl)-4-(3-methoxyphenyl)sulfonyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 19700386
5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylic acid
CID 19709519
4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
CID 19968233
(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate
CID 11921533
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
3-(2-fluorophenyl)pyrazolidine-4-carboxylic acid
CID 53441832
3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonylpyrrolidine
CID 174375302

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate (CID 19709499) is 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is O=C([O-])C1CC(S(=O)(=O)c2ccccc2)C(c2ccccc2F)N1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is IAAFMSQBKMDBNF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate?
4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 19709499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).