3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal

C15H21NO4S — CID 25016900

IUPAC3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
SMILESCOC1CCC(CCC=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-12-5-8-14(9-6-12)21(18,19)16-13(4-3-11-17)7-10-15(16)20-2/h5-6,8-9,11,13,15H,3-4,7,10H2,1-2H3
InChIKeyLQANGGRBSMDWMA-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.10
Rot. Bonds6

About 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal

3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal (PubChem CID 25016900) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal.

Molecular Properties

Compound Name3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
PubChem CID25016900
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
SMILESCOC1CCC(CCC=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO4S/c1-12-5-8-14(9-6-12)21(18,19)16-13(4-3-11-17)7-10-15(16)20-2/h5-6,8-9,11,13,15H,3-4,7,10H2,1-2H3
InChIKeyLQANGGRBSMDWMA-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
Methyl 2-(5,5-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217627
Methyl 2-(2-tosyl-2-azaspiro[4.4]nonan-1-yl)acetate
CID 177217630
Methyl 2-(5-tosyl-5-azaspiro[3.4]octan-6-yl)acetate
CID 177217650
Methyl 2-(1-tosyl-8-oxa-1-azaspiro[4.5]decan-2-yl)acetate
CID 177217669
Methyl 2-(7-oxo-6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217687
Methyl 2-(6-tosyl-6-azaspiro[3.4]octan-5-yl)acetate
CID 177217699

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
The IUPAC name of 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal (CID 25016900) is 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal.
What is the SMILES notation for 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
The canonical SMILES for 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal is COC1CCC(CCC=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
The InChIKey is LQANGGRBSMDWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-5-8-14(9-6-12)21(18,19)16-13(4-3-11-17)7-10-15(16)20-2/h5-6,8-9,11,13,15H,3-4,7,10H2,1-2H3.
What are the key properties of 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal has a molecular weight of 311.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal is sourced from PubChem (CID 25016900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).