3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde

C14H17NO3S — CID 46703874

IUPAC3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C=O
InChIInChI=1S/C14H17NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-8-12(2)14(3,9-15)10-16/h4-7,10H,2,8-9H2,1,3H3
InChIKeyIXLKLPLLFSZCHE-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.76
Rot. Bonds3

About 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde

3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde (PubChem CID 46703874) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
PubChem CID46703874
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C=O
InChIInChI=1S/C14H17NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-8-12(2)14(3,9-15)10-16/h4-7,10H,2,8-9H2,1,3H3
InChIKeyIXLKLPLLFSZCHE-UHFFFAOYSA-N
XLogP1.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
Pyrrolidine, 3-methyl-4-methylene-1-[(4-methylphenyl)sulfonyl]-
CID 11107810
N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
CID 15533711
Pyrrolidine, 3-ethenyl-4-methylene-1-[(4-methylphenyl)sulfonyl]-
CID 11242499
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
2-Methoxy-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
CID 14355085
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
1-[(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanone
CID 165116718
2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
CID 10971698
2-Ethenyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11097907
(5R)-5-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11311626

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The IUPAC name of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde (CID 46703874) is 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C=O.
What is the InChIKey of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The InChIKey is IXLKLPLLFSZCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-8-12(2)14(3,9-15)10-16/h4-7,10H,2,8-9H2,1,3H3.
What are the key properties of 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde has a molecular weight of 279.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 46703874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).