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3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C18H19NO3S — CID 15421468

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H19NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-11-16(18(19)20)13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3
InChIKeyVJKIIEJXKFSVGT-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.77
Rot. Bonds4

About 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 15421468) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID15421468
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H19NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-11-16(18(19)20)13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3
InChIKeyVJKIIEJXKFSVGT-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 15421468) is 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is VJKIIEJXKFSVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-11-16(18(19)20)13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3.
What are the key properties of 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 329.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 15421468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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