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

C26H25NO3S — CID 46930110

IUPAC[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25NO3S/c1-3-20-17-27(31(29,30)24-15-9-19(2)10-16-24)18-25(20)26(28)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h3-16,20,25H,1,17-18H2,2H3/t20-,25+/m0/s1
InChIKeyGPFRBCAXVGDKGB-NBGIEHNGSA-N
MW431.56 g/mol
LogP4.97
Rot. Bonds6

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

[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone (PubChem CID 46930110) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
PubChem CID46930110
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25NO3S/c1-3-20-17-27(31(29,30)24-15-9-19(2)10-16-24)18-25(20)26(28)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h3-16,20,25H,1,17-18H2,2H3/t20-,25+/m0/s1
InChIKeyGPFRBCAXVGDKGB-NBGIEHNGSA-N
XLogP4.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 7528622
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CID 42627927
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
4-[4-[Benzyl(2-methylpropyl)sulfamoyl]phenyl]benzamide
CID 76282978
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
(4-Methylphenyl)-(1-phenylsulfanylpiperidin-4-yl)methanone
CID 12645569
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
[1-(2,4-Difluorophenyl)sulfonylpiperidin-4-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 2805782
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone (CID 46930110) is [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone?
The InChIKey is GPFRBCAXVGDKGB-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-3-20-17-27(31(29,30)24-15-9-19(2)10-16-24)18-25(20)26(28)23-13-11-22(12-14-23)21-7-5-4-6-8-21/h3-16,20,25H,1,17-18H2,2H3/t20-,25+/m0/s1.
What are the key properties of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone?
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone has a molecular weight of 431.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 46930110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).