(3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine

C20H20FNO2S — CID 134959670

IUPAC(3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C20H20FNO2S/c1-3-17-13-22(25(23,24)20-9-7-15(2)8-10-20)14-18(17)11-16-5-4-6-19(21)12-16/h3-12,17H,1,13-14H2,2H3/b18-11+/t17-/m1/s1
InChIKeySXAGTWKNGSALKP-AUUUKSDWSA-N
MW357.45 g/mol
LogP4.02
Rot. Bonds4

About (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine

(3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 134959670) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID134959670
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Name(3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C20H20FNO2S/c1-3-17-13-22(25(23,24)20-9-7-15(2)8-10-20)14-18(17)11-16-5-4-6-19(21)12-16/h3-12,17H,1,13-14H2,2H3/b18-11+/t17-/m1/s1
InChIKeySXAGTWKNGSALKP-AUUUKSDWSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 134959670) is (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\c1cccc(F)c1.
What is the InChIKey of (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is SXAGTWKNGSALKP-AUUUKSDWSA-N. The full InChI is InChI=1S/C20H20FNO2S/c1-3-17-13-22(25(23,24)20-9-7-15(2)8-10-20)14-18(17)11-16-5-4-6-19(21)12-16/h3-12,17H,1,13-14H2,2H3/b18-11+/t17-/m1/s1.
What are the key properties of (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine?
(3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 357.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-3-ethenyl-4-[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 134959670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).