(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde

C15H19NO3S — CID 102109583

IUPAC(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde
SMILESC=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C=O
InChIInChI=1S/C15H19NO3S/c1-11(2)15-9-16(8-13(15)10-17)20(18,19)14-6-4-12(3)5-7-14/h4-7,10,13,15H,1,8-9H2,2-3H3/t13-,15-/m0/s1
InChIKeyDCAOAESNHUOIPT-ZFWWWQNUSA-N
MW293.39 g/mol
LogP2.01
Rot. Bonds4

About (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde

(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde (PubChem CID 102109583) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde
PubChem CID102109583
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde
SMILESC=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C=O
InChIInChI=1S/C15H19NO3S/c1-11(2)15-9-16(8-13(15)10-17)20(18,19)14-6-4-12(3)5-7-14/h4-7,10,13,15H,1,8-9H2,2-3H3/t13-,15-/m0/s1
InChIKeyDCAOAESNHUOIPT-ZFWWWQNUSA-N
XLogP2.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
N,N-diethyl-4-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 162671082
3-Ethenyl-1-((4-methylphenyl)sulfonyl)pyrrolidine
CID 14815784
N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
CID 15533711
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102293594
3-(2-Fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134845550
1-(4-Methylphenyl)sulfonylpiperidine-4-carbonyl fluoride
CID 177851599
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 (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde?
The IUPAC name of (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde (CID 102109583) is (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde is C=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C=O.
What is the InChIKey of (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde?
The InChIKey is DCAOAESNHUOIPT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11(2)15-9-16(8-13(15)10-17)20(18,19)14-6-4-12(3)5-7-14/h4-7,10,13,15H,1,8-9H2,2-3H3/t13-,15-/m0/s1.
What are the key properties of (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde?
(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde has a molecular weight of 293.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 102109583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).