[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone

C24H23NO3S — CID 46930111

IUPAC[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO3S/c1-3-18-15-25(29(27,28)22-12-8-17(2)9-13-22)16-23(18)24(26)21-11-10-19-6-4-5-7-20(19)14-21/h3-14,18,23H,1,15-16H2,2H3/t18-,23+/m0/s1
InChIKeyFRVRJGSGVBWAKK-FDDCHVKYSA-N
MW405.52 g/mol
LogP4.45
Rot. Bonds5

About [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone

[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone (PubChem CID 46930111) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone
PubChem CID46930111
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO3S/c1-3-18-15-25(29(27,28)22-12-8-17(2)9-13-22)16-23(18)24(26)21-11-10-19-6-4-5-7-20(19)14-21/h3-14,18,23H,1,15-16H2,2H3/t18-,23+/m0/s1
InChIKeyFRVRJGSGVBWAKK-FDDCHVKYSA-N
XLogP4.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.45
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

2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone
CID 53384068
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162658519
[1-(2,4-Difluorophenyl)sulfonylpiperidin-4-yl]-(2,3,4,5,6-pentamethylphenyl)methanone
CID 2805782
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindol-4-yl]ethanone
CID 89904308
6-[(8-methyl-2-azaspiro[4.4]nonan-2-yl)sulfonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 137989246
1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone
CID 139792691

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone (CID 46930111) is [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone?
The InChIKey is FRVRJGSGVBWAKK-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-3-18-15-25(29(27,28)22-12-8-17(2)9-13-22)16-23(18)24(26)21-11-10-19-6-4-5-7-20(19)14-21/h3-14,18,23H,1,15-16H2,2H3/t18-,23+/m0/s1.
What are the key properties of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone?
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-naphthalen-2-ylmethanone has a molecular weight of 405.52 g/mol, XLogP of 4.45, 5 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]-naphthalen-2-ylmethanone is sourced from PubChem (CID 46930111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).