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

C11H12BrNO3S — CID 22403688

IUPAC3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(Br)C2=O)cc1
InChIInChI=1S/C11H12BrNO3S/c1-8-2-4-9(5-3-8)17(15,16)13-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3
InChIKeyXNDUVYNSSUUNBS-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.68
Rot. Bonds2

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

3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 22403688) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID22403688
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCC(Br)C2=O)cc1
InChIInChI=1S/C11H12BrNO3S/c1-8-2-4-9(5-3-8)17(15,16)13-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3
InChIKeyXNDUVYNSSUUNBS-UHFFFAOYSA-N
XLogP1.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 22403688) is 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2CCC(Br)C2=O)cc1.
What is the InChIKey of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is XNDUVYNSSUUNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-8-2-4-9(5-3-8)17(15,16)13-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3.
What are the key properties of 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 318.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 22403688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).