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

C18H19NO4S — CID 19968219

IUPAC4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-12-7-5-6-10-14(12)17-16(11-15(19-17)18(20)21)24(22,23)13-8-3-2-4-9-13/h2-10,15-17,19H,11H2,1H3,(H,20,21)
InChIKeyGNHHNYCDUKRAKR-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.33
Rot. Bonds4

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

4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 19968219) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID19968219
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1NC(C(=O)O)CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-12-7-5-6-10-14(12)17-16(11-15(19-17)18(20)21)24(22,23)13-8-3-2-4-9-13/h2-10,15-17,19H,11H2,1H3,(H,20,21)
InChIKeyGNHHNYCDUKRAKR-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

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-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-methylsulfonylpyrrolidine-2-carboxylic acid
CID 19700420
4-(Benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19709500
4-(Benzenesulfonyl)-5-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 19709530

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (CID 19968219) is 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1ccccc1C1NC(C(=O)O)CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GNHHNYCDUKRAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-7-5-6-10-14(12)17-16(11-15(19-17)18(20)21)24(22,23)13-8-3-2-4-9-13/h2-10,15-17,19H,11H2,1H3,(H,20,21).
What are the key properties of 4-(benzenesulfonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
4-(benzenesulfonyl)-5-(2-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-(2-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19968219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).