[(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate

C22H24FNO4S — CID 138965030

IUPAC[(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1[C@@H](OC(C)=O)c1ccc(C)c(F)c1
InChIInChI=1S/C22H24FNO4S/c1-14-5-9-19(10-6-14)29(26,27)24-12-16(3)20(13-24)22(28-17(4)25)18-8-7-15(2)21(23)11-18/h5-11,20,22H,3,12-13H2,1-2,4H3/t20-,22+/m1/s1
InChIKeyNGXIUVFTZFSVMN-IRLDBZIGSA-N
MW417.50 g/mol
LogP3.92
Rot. Bonds5

About [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate

[(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate (PubChem CID 138965030) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate
PubChem CID138965030
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name[(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1[C@@H](OC(C)=O)c1ccc(C)c(F)c1
InChIInChI=1S/C22H24FNO4S/c1-14-5-9-19(10-6-14)29(26,27)24-12-16(3)20(13-24)22(28-17(4)25)18-8-7-15(2)21(23)11-18/h5-11,20,22H,3,12-13H2,1-2,4H3/t20-,22+/m1/s1
InChIKeyNGXIUVFTZFSVMN-IRLDBZIGSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate?
The IUPAC name of [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate (CID 138965030) is [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate.
What is the SMILES notation for [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate?
The canonical SMILES for [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate is C=C1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1[C@@H](OC(C)=O)c1ccc(C)c(F)c1.
What is the InChIKey of [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate?
The InChIKey is NGXIUVFTZFSVMN-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-14-5-9-19(10-6-14)29(26,27)24-12-16(3)20(13-24)22(28-17(4)25)18-8-7-15(2)21(23)11-18/h5-11,20,22H,3,12-13H2,1-2,4H3/t20-,22+/m1/s1.
What are the key properties of [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate?
[(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate has a molecular weight of 417.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(3-fluoro-4-methylphenyl)-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl] acetate is sourced from PubChem (CID 138965030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).