(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

C13H17NO3S — CID 166443793

IUPAC(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-7-13(8-4-10)18(16,17)14-11(2)5-6-12(14)9-15/h3-4,7-9,11-12H,5-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyGUTOMASGDYMYKW-RYUDHWBXSA-N
MW267.35 g/mol
LogP1.74
Rot. Bonds3

About (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 166443793) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID166443793
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-7-13(8-4-10)18(16,17)14-11(2)5-6-12(14)9-15/h3-4,7-9,11-12H,5-6H2,1-2H3/t11-,12-/m0/s1
InChIKeyGUTOMASGDYMYKW-RYUDHWBXSA-N
XLogP1.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.74
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
N-Tosyl-l-proline methyl ester
CID 6542883
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
N-Tosyl-l-proline amide
CID 975602
1-[4-(Trifluoromethyl)phenyl]sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067095
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 166443793) is (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2[C@H](C=O)CC[C@@H]2C)cc1.
What is the InChIKey of (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is GUTOMASGDYMYKW-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-7-13(8-4-10)18(16,17)14-11(2)5-6-12(14)9-15/h3-4,7-9,11-12H,5-6H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 267.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 166443793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).