2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid

C15H21NO4S — CID 61370104

IUPAC2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESCCCc1ccc(S(=O)(=O)N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-2-4-12-6-8-14(9-7-12)21(19,20)16-10-3-5-13(16)11-15(17)18/h6-9,13H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyABRJGWNHBVZXDM-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.27
Rot. Bonds6

About 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid

2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid (PubChem CID 61370104) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
PubChem CID61370104
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESCCCc1ccc(S(=O)(=O)N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-2-4-12-6-8-14(9-7-12)21(19,20)16-10-3-5-13(16)11-15(17)18/h6-9,13H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyABRJGWNHBVZXDM-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 3790655
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61371093
N-[[4-(2-ethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 60974926
2-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375823
1-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546215
[4-(2-propylpiperidin-1-yl)sulfonylphenyl]methanol
CID 83057310
2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468
2-[1-[(4-propylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371172
2-[(2R)-1-[methyl(2-phenylethyl)sulfamoyl]pyrrolidin-2-yl]acetic acid
CID 166267257
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61372462

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid (CID 61370104) is 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid is CCCc1ccc(S(=O)(=O)N2CCCC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The InChIKey is ABRJGWNHBVZXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-4-12-6-8-14(9-7-12)21(19,20)16-10-3-5-13(16)11-15(17)18/h6-9,13H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid has a molecular weight of 311.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).