1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C12H15NO4S — CID 563461

IUPAC1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKeyCGPHGPCHVUSFFA-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.23
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 563461) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID563461
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
InChIKeyCGPHGPCHVUSFFA-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 615038
1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
Tosyl-D-Proline
CID 445504
(2S)-1-(Benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 720844
1-(Phenylsulfonyl)proline
CID 2837293
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
3-[(4-Fluorophenyl)sulfonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3306150
3-(4-Methylphenyl)sulfonyl-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5308776
Methyl (2S,4R)-4-hydroxy-1-tosylpyrrolidine-2-carboxylate
CID 6930803
ST016344
CID 297354
1-[2-(4-Methylbenzenesulfonamido)acetyl]pyrrolidine-2-carboxylic acid
CID 550958
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 563461) is 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is CGPHGPCHVUSFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15).
What are the key properties of 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 563461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).