(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde

C15H21NO3S2 — CID 166443892

IUPAC(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde
SMILESCSCC[C@H]1CC[C@@H](C=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3S2/c1-12-3-7-15(8-4-12)21(18,19)16-13(9-10-20-2)5-6-14(16)11-17/h3-4,7-8,11,13-14H,5-6,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyAKRNCQGFDATDSQ-KGLIPLIRSA-N
MW327.47 g/mol
LogP2.47
Rot. Bonds6

About (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde

(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde (PubChem CID 166443892) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde
PubChem CID166443892
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde
SMILESCSCC[C@H]1CC[C@@H](C=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO3S2/c1-12-3-7-15(8-4-12)21(18,19)16-13(9-10-20-2)5-6-14(16)11-17/h3-4,7-8,11,13-14H,5-6,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyAKRNCQGFDATDSQ-KGLIPLIRSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
1-[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 12643844
(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde
CID 11771281
1-(4-Methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidin-2-one
CID 21607224
5-Methoxy-1-(4-methylbenzene-1-sulfonyl)pyrrolidine-2-carbaldehyde
CID 71406479
2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
CID 101487076
(5R)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583395
6-methyl-5-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hept-5-en-2-one
CID 101797247
2-[(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]acetaldehyde
CID 134833089

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde (CID 166443892) is (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde is CSCC[C@H]1CC[C@@H](C=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde?
The InChIKey is AKRNCQGFDATDSQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-12-3-7-15(8-4-12)21(18,19)16-13(9-10-20-2)5-6-14(16)11-17/h3-4,7-8,11,13-14H,5-6,9-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde?
(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde has a molecular weight of 327.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 166443892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).