1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid

C17H25NO4S — CID 123558165

IUPAC1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCC1CN(S(=O)(=O)c2ccccc2C)CC1C(=O)O
InChIInChI=1S/C17H25NO4S/c1-3-4-5-9-14-11-18(12-15(14)17(19)20)23(21,22)16-10-7-6-8-13(16)2/h6-8,10,14-15H,3-5,9,11-12H2,1-2H3,(H,19,20)
InChIKeyCXGBQBNQQFVBNJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.90
Rot. Bonds7

About 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid

1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid (PubChem CID 123558165) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid
PubChem CID123558165
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCC1CN(S(=O)(=O)c2ccccc2C)CC1C(=O)O
InChIInChI=1S/C17H25NO4S/c1-3-4-5-9-14-11-18(12-15(14)17(19)20)23(21,22)16-10-7-6-8-13(16)2/h6-8,10,14-15H,3-5,9,11-12H2,1-2H3,(H,19,20)
InChIKeyCXGBQBNQQFVBNJ-UHFFFAOYSA-N
XLogP2.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid (CID 123558165) is 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid is CCCCCC1CN(S(=O)(=O)c2ccccc2C)CC1C(=O)O.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid?
The InChIKey is CXGBQBNQQFVBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-4-5-9-14-11-18(12-15(14)17(19)20)23(21,22)16-10-7-6-8-13(16)2/h6-8,10,14-15H,3-5,9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid?
1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-4-pentylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123558165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).