2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

C15H21NO3S — CID 12025296

IUPAC2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(C)(C)CCC2(C)C=O)cc1
InChIInChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)20(18,19)16-14(2,3)9-10-15(16,4)11-17/h5-8,11H,9-10H2,1-4H3
InChIKeyTXLODEKBSYUAKK-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.52
Rot. Bonds3

About 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 12025296) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID12025296
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C(C)(C)CCC2(C)C=O)cc1
InChIInChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)20(18,19)16-14(2,3)9-10-15(16,4)11-17/h5-8,11H,9-10H2,1-4H3
InChIKeyTXLODEKBSYUAKK-UHFFFAOYSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 118624689
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 132506821
imino-(4-methylphenyl)-oxo-[(5R)-2,2,5-trimethyl-5-prop-1-en-2-ylpyrrolidin-1-yl]-λ6-sulfane
CID 166651440
3',3'-dimethyl-1'-(4-methylphenyl)sulfonylspiro[adamantane-2,2'-aziridine]
CID 12033703
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 134923190
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 12025296) is 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2C(C)(C)CCC2(C)C=O)cc1.
What is the InChIKey of 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is TXLODEKBSYUAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)20(18,19)16-14(2,3)9-10-15(16,4)11-17/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 295.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 12025296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).