2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde

C16H23NO3S — CID 134833469

IUPAC2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC=O)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-12(2)16-9-6-14(10-11-18)17(16)21(19,20)15-7-4-13(3)5-8-15/h4-5,7-8,11-12,14,16H,6,9-10H2,1-3H3/t14-,16+/m0/s1
InChIKeyJXDREILUOSQBSD-GOEBONIOSA-N
MW309.43 g/mol
LogP2.76
Rot. Bonds5

About 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde

2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde (PubChem CID 134833469) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
PubChem CID134833469
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC=O)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-12(2)16-9-6-14(10-11-18)17(16)21(19,20)15-7-4-13(3)5-8-15/h4-5,7-8,11-12,14,16H,6,9-10H2,1-3H3/t14-,16+/m0/s1
InChIKeyJXDREILUOSQBSD-GOEBONIOSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde 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

(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde
CID 51051105
1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 101469644
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,5R)-1-(4-methoxyphenyl)sulfonyl-2-methyl-5-propan-2-ylpyrrolidine
CID 16663379
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
[(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane
CID 11133342
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438
(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 175003256
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde (CID 134833469) is 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2[C@H](CC=O)CC[C@@H]2C(C)C)cc1.
What is the InChIKey of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde?
The InChIKey is JXDREILUOSQBSD-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)16-9-6-14(10-11-18)17(16)21(19,20)15-7-4-13(3)5-8-15/h4-5,7-8,11-12,14,16H,6,9-10H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde?
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde has a molecular weight of 309.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde is sourced from PubChem (CID 134833469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).