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

C20H21NO3S — CID 46930015

IUPAC[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-3-16-13-21(25(23,24)18-11-9-15(2)10-12-18)14-19(16)20(22)17-7-5-4-6-8-17/h3-12,16,19H,1,13-14H2,2H3/t16-,19+/m0/s1
InChIKeyFOJDZLYICNQLPN-QFBILLFUSA-N
MW355.46 g/mol
LogP3.30
Rot. Bonds5

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

[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 46930015) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
PubChem CID46930015
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-3-16-13-21(25(23,24)18-11-9-15(2)10-12-18)14-19(16)20(22)17-7-5-4-6-8-17/h3-12,16,19H,1,13-14H2,2H3/t16-,19+/m0/s1
InChIKeyFOJDZLYICNQLPN-QFBILLFUSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.30
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 [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone (CID 46930015) is [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is FOJDZLYICNQLPN-QFBILLFUSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-3-16-13-21(25(23,24)18-11-9-15(2)10-12-18)14-19(16)20(22)17-7-5-4-6-8-17/h3-12,16,19H,1,13-14H2,2H3/t16-,19+/m0/s1.
What are the key properties of [(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone?
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 355.46 g/mol, XLogP of 3.30, 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]-phenylmethanone is sourced from PubChem (CID 46930015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).