4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid

C18H19NO4S — CID 19968233

IUPAC4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C2NC(C(=O)O)CC2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H19NO4S/c1-12-6-5-7-13(10-12)17-16(11-15(19-17)18(20)21)24(22,23)14-8-3-2-4-9-14/h2-10,15-17,19H,11H2,1H3,(H,20,21)
InChIKeyRCTQHHSIOFKMPM-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.33
Rot. Bonds4

About 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid

4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 19968233) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID19968233
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C2NC(C(=O)O)CC2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H19NO4S/c1-12-6-5-7-13(10-12)17-16(11-15(19-17)18(20)21)24(22,23)14-8-3-2-4-9-14/h2-10,15-17,19H,11H2,1H3,(H,20,21)
InChIKeyRCTQHHSIOFKMPM-UHFFFAOYSA-N
XLogP2.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)sulfonyl-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19700401
4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 19709499
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
5-(2-fluorophenyl)-4-methylsulfonylpyrrolidine-2-carboxylic acid
CID 19700420
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
[2-(benzenesulfonyl)cyclopropyl]benzene;carbon monoxide;chromium
CID 11728948
trans-(1R,3R)-3-(3-methylphenyl)cyclopentane-1-carboxylic acid
CID 95438610
(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid
CID 93020089
benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride
CID 139692984
trans-(1R,2S)-1-amino-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 95002552

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid (CID 19968233) is 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1cccc(C2NC(C(=O)O)CC2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RCTQHHSIOFKMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-6-5-7-13(10-12)17-16(11-15(19-17)18(20)21)24(22,23)14-8-3-2-4-9-14/h2-10,15-17,19H,11H2,1H3,(H,20,21).
What are the key properties of 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid?
4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(3-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19968233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).