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

C19H21NO3S — CID 166443589

IUPAC(2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CC[C@H]2C=O)cc1
InChIInChI=1S/C19H21NO3S/c1-15-7-11-19(12-8-15)24(22,23)20-17(9-10-18(20)14-21)13-16-5-3-2-4-6-16/h2-8,11-12,14,17-18H,9-10,13H2,1H3/t17-,18+/m1/s1
InChIKeyRZVRPNPEKVOYOJ-MSOLQXFVSA-N
MW343.45 g/mol
LogP2.96
Rot. Bonds5

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

(2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 166443589) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID166443589
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CC[C@H]2C=O)cc1
InChIInChI=1S/C19H21NO3S/c1-15-7-11-19(12-8-15)24(22,23)20-17(9-10-18(20)14-21)13-16-5-3-2-4-6-16/h2-8,11-12,14,17-18H,9-10,13H2,1H3/t17-,18+/m1/s1
InChIKeyRZVRPNPEKVOYOJ-MSOLQXFVSA-N
XLogP2.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.96
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

(2R)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10408700
(R)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)-1-(phenylsulfonyl)-pyrrolidine-2-carboxamide
CID 11849845
(2S)-1-(benzenesulfonyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 44323051
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-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
CID 10757857
(2S,4R)-4-(methanesulfonamido)-1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 73355916
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
3-Benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15421468
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
(2RS,5S)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionaldehyde
CID 21134227

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 166443589) is (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CC[C@H]2C=O)cc1.
What is the InChIKey of (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is RZVRPNPEKVOYOJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15-7-11-19(12-8-15)24(22,23)20-17(9-10-18(20)14-21)13-16-5-3-2-4-6-16/h2-8,11-12,14,17-18H,9-10,13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
(2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 343.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 166443589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).