(2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde

C20H21NO3S — CID 101347432

IUPAC(2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](/C=C/c3ccccc3)C[C@H]2C=O)cc1
InChIInChI=1S/C20H21NO3S/c1-16-7-11-20(12-8-16)25(23,24)21-14-18(13-19(21)15-22)10-9-17-5-3-2-4-6-17/h2-12,15,18-19H,13-14H2,1H3/b10-9+/t18-,19-/m0/s1
InChIKeyIKTUBNQSOJIBSF-MYQPPDNISA-N
MW355.46 g/mol
LogP3.29
Rot. Bonds5

About (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde

(2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde (PubChem CID 101347432) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde
PubChem CID101347432
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](/C=C/c3ccccc3)C[C@H]2C=O)cc1
InChIInChI=1S/C20H21NO3S/c1-16-7-11-20(12-8-16)25(23,24)21-14-18(13-19(21)15-22)10-9-17-5-3-2-4-6-17/h2-12,15,18-19H,13-14H2,1H3/b10-9+/t18-,19-/m0/s1
InChIKeyIKTUBNQSOJIBSF-MYQPPDNISA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10408700
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid (1-benzyl-2-oxo-ethyl)-amide
CID 44378629
(2R)-N-(1-oxo-3-phenylpropan-2-yl)-1-tosylpyrrolidine-2-carboxamide
CID 44414966
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
1-(4-Methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 614167
N-Tosyl-l-proline amide
CID 975602
3-[Fluoro(phenyl)methylidene]-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 75607168
[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]-(4-phenylpiperidin-1-yl)methanone
CID 85512832
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 9973737
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde (CID 101347432) is (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2C[C@@H](/C=C/c3ccccc3)C[C@H]2C=O)cc1.
What is the InChIKey of (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde?
The InChIKey is IKTUBNQSOJIBSF-MYQPPDNISA-N. The full InChI is InChI=1S/C20H21NO3S/c1-16-7-11-20(12-8-16)25(23,24)21-14-18(13-19(21)15-22)10-9-17-5-3-2-4-6-17/h2-12,15,18-19H,13-14H2,1H3/b10-9+/t18-,19-/m0/s1.
What are the key properties of (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde?
(2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde has a molecular weight of 355.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 101347432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).