2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde

C14H17NO3S — CID 101487076

IUPAC2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1CC=O
InChIInChI=1S/C14H17NO3S/c1-11-3-5-14(6-4-11)19(17,18)15-9-12(2)13(10-15)7-8-16/h3-6,8,13H,2,7,9-10H2,1H3/t13-/m1/s1
InChIKeySNAJGSSDOKPWIE-CYBMUJFWSA-N
MW279.36 g/mol
LogP1.76
Rot. Bonds4

About 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde

2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde (PubChem CID 101487076) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
PubChem CID101487076
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1CC=O
InChIInChI=1S/C14H17NO3S/c1-11-3-5-14(6-4-11)19(17,18)15-9-12(2)13(10-15)7-8-16/h3-6,8,13H,2,7,9-10H2,1H3/t13-/m1/s1
InChIKeySNAJGSSDOKPWIE-CYBMUJFWSA-N
XLogP1.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
Pyrrolidine, 3-methyl-4-methylene-1-[(4-methylphenyl)sulfonyl]-
CID 11107810
3-Ethenyl-1-((4-methylphenyl)sulfonyl)pyrrolidine
CID 14815784
N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
CID 15533711
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
1-(4-Methylphenyl)sulfonylpiperidine-4-carbonyl fluoride
CID 177851599
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
Pyrrolidine, 3-ethenyl-4-methylene-1-[(4-methylphenyl)sulfonyl]-
CID 11242499
2-Tosyl-2,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5(1H)-one
CID 9838502

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde (CID 101487076) is 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1CC=O.
What is the InChIKey of 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
The InChIKey is SNAJGSSDOKPWIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11-3-5-14(6-4-11)19(17,18)15-9-12(2)13(10-15)7-8-16/h3-6,8,13H,2,7,9-10H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde has a molecular weight of 279.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 101487076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).