1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid

C14H19NO4S — CID 104937301

IUPAC1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C)C2C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-9-4-5-10(2)12(8-9)20(18,19)15-7-6-11(3)13(15)14(16)17/h4-5,8,11,13H,6-7H2,1-3H3,(H,16,17)
InChIKeyUEMRWFUFIKGGAS-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.79
Rot. Bonds3

About 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid

1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 104937301) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
PubChem CID104937301
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(C)C2C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-9-4-5-10(2)12(8-9)20(18,19)15-7-6-11(3)13(15)14(16)17/h4-5,8,11,13H,6-7H2,1-3H3,(H,16,17)
InChIKeyUEMRWFUFIKGGAS-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070018
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
CID 104937236
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070159
3-methyl-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxylic acid
CID 104937269
[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 51307385
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
CID 7280594
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742383
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 48737522

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid (CID 104937301) is 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid is Cc1ccc(C)c(S(=O)(=O)N2CCC(C)C2C(=O)O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is UEMRWFUFIKGGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-4-5-10(2)12(8-9)20(18,19)15-7-6-11(3)13(15)14(16)17/h4-5,8,11,13H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104937301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).