[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone

C21H23NO3S — CID 139091582

IUPAC[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO3S/c1-4-17-13-22(26(24,25)19-11-7-16(3)8-12-19)14-20(17)21(23)18-9-5-15(2)6-10-18/h4-12,17,20H,1,13-14H2,2-3H3/t17-,20+/m1/s1
InChIKeyWJGPEGUQRIWUIR-XLIONFOSSA-N
MW369.49 g/mol
LogP3.61
Rot. Bonds5

About [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone

[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone (PubChem CID 139091582) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
PubChem CID139091582
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO3S/c1-4-17-13-22(26(24,25)19-11-7-16(3)8-12-19)14-20(17)21(23)18-9-5-15(2)6-10-18/h4-12,17,20H,1,13-14H2,2-3H3/t17-,20+/m1/s1
InChIKeyWJGPEGUQRIWUIR-XLIONFOSSA-N
XLogP3.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone (CID 139091582) is [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone is C=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1C(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone?
The InChIKey is WJGPEGUQRIWUIR-XLIONFOSSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-17-13-22(26(24,25)19-11-7-16(3)8-12-19)14-20(17)21(23)18-9-5-15(2)6-10-18/h4-12,17,20H,1,13-14H2,2-3H3/t17-,20+/m1/s1.
What are the key properties of [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone?
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone has a molecular weight of 369.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 139091582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).