(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde

C14H17NO3S — CID 23731210

IUPAC(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C=O
InChIInChI=1S/C14H17NO3S/c1-3-12-8-15(9-13(12)10-16)19(17,18)14-6-4-11(2)5-7-14/h3-7,10,12-13H,1,8-9H2,2H3/t12-,13+/m1/s1
InChIKeyVRNRTDFSPTWDCW-OLZOCXBDSA-N
MW279.36 g/mol
LogP1.62
Rot. Bonds4

About (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde

(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde (PubChem CID 23731210) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
PubChem CID23731210
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C=O
InChIInChI=1S/C14H17NO3S/c1-3-12-8-15(9-13(12)10-16)19(17,18)14-6-4-11(2)5-7-14/h3-7,10,12-13H,1,8-9H2,2H3/t12-,13+/m1/s1
InChIKeyVRNRTDFSPTWDCW-OLZOCXBDSA-N
XLogP1.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.62
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-Isobutylphenyl)sulfonyl]pyrrolidine
CID 778269
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
2-Pyrrolidinone, 5-ethoxy-1-((4-methylphenyl)sulfonyl)-
CID 3086694
Pyrrolidine, 3-methyl-4-methylene-1-[(4-methylphenyl)sulfonyl]-
CID 11107810
3-Ethenyl-1-((4-methylphenyl)sulfonyl)pyrrolidine
CID 14815784
N-buta-2,3-dienyl-4-methyl-N-(3-oxopropyl)benzenesulfonamide
CID 15533711
(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102293594
(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one
CID 125483189
3-(2-Fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134845550
1-(4-Methylphenyl)sulfonylpiperidine-4-carbonyl fluoride
CID 177851599
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The IUPAC name of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde (CID 23731210) is (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C=O.
What is the InChIKey of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The InChIKey is VRNRTDFSPTWDCW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-12-8-15(9-13(12)10-16)19(17,18)14-6-4-11(2)5-7-14/h3-7,10,12-13H,1,8-9H2,2H3/t12-,13+/m1/s1.
What are the key properties of (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde has a molecular weight of 279.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 23731210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).