(2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

C14H19NO3S — CID 135064775

IUPAC(2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)C[C@H]2C=O)cc1
InChIInChI=1S/C14H19NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-10-14(2,3)8-12(15)9-16/h4-7,9,12H,8,10H2,1-3H3/t12-/m0/s1
InChIKeyYTUBAANRKRHKDW-LBPRGKRZSA-N
MW281.38 g/mol
LogP1.98
Rot. Bonds3

About (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

(2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 135064775) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID135064775
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)C[C@H]2C=O)cc1
InChIInChI=1S/C14H19NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-10-14(2,3)8-12(15)9-16/h4-7,9,12H,8,10H2,1-3H3/t12-/m0/s1
InChIKeyYTUBAANRKRHKDW-LBPRGKRZSA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.98
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

3-Pyrrolidine, 2-(chloroacetyl)-1-((4-methylphenyl)sulfonyl)-, (S)-
CID 3047613
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
2-Chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 20980378
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
1-(4-Methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 614167
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
1-(4-Tert-butylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 3680731
N-Tosyl-l-proline methyl ester
CID 6542883
2,4,4-Trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 24799391
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
N-Tosyl-l-proline amide
CID 975602
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 135064775) is (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2CC(C)(C)C[C@H]2C=O)cc1.
What is the InChIKey of (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is YTUBAANRKRHKDW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-4-6-13(7-5-11)19(17,18)15-10-14(2,3)8-12(15)9-16/h4-7,9,12H,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
(2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 281.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 135064775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).