2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde

C14H19NO3S — CID 134833089

IUPAC2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC=O)CC[C@@H]2C)cc1
InChIInChI=1S/C14H19NO3S/c1-11-3-7-14(8-4-11)19(17,18)15-12(2)5-6-13(15)9-10-16/h3-4,7-8,10,12-13H,5-6,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyWFOULPAPHPPJML-STQMWFEESA-N
MW281.38 g/mol
LogP2.13
Rot. Bonds4

About 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde

2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde (PubChem CID 134833089) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde
PubChem CID134833089
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC=O)CC[C@@H]2C)cc1
InChIInChI=1S/C14H19NO3S/c1-11-3-7-14(8-4-11)19(17,18)15-12(2)5-6-13(15)9-10-16/h3-4,7-8,10,12-13H,5-6,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyWFOULPAPHPPJML-STQMWFEESA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.13
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

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
4-methyl-N-[(3S)-1-oxoheptan-3-yl]benzenesulfonamide
CID 44574979
4-(4-Pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
CID 155923731
4-[4-(Dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde
CID 155923732
N-cyclohexyl-4-formyl-N-methylbenzenesulfonamide
CID 155923733
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
1-Tosyl-2-vinyl-pyrrolidine
CID 10944877
N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
CID 15533711
2-Ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 21590951
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
Pyrrolidine, 2,5-dimethyl-1-((4-methylphenyl)sulfonyl)-, cis-
CID 157755

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde (CID 134833089) is 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2[C@H](CC=O)CC[C@@H]2C)cc1.
What is the InChIKey of 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde?
The InChIKey is WFOULPAPHPPJML-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-3-7-14(8-4-11)19(17,18)15-12(2)5-6-13(15)9-10-16/h3-4,7-8,10,12-13H,5-6,9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde?
2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde has a molecular weight of 281.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde is sourced from PubChem (CID 134833089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).