4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C12H12BrF2NO3S — CID 10832806

IUPAC4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(CBr)C(F)(F)C2=O)cc1
InChIInChI=1S/C12H12BrF2NO3S/c1-8-2-4-10(5-3-8)20(18,19)16-7-9(6-13)12(14,15)11(16)17/h2-5,9H,6-7H2,1H3
InChIKeyCNBTXFHGEOBQHV-UHFFFAOYSA-N
MW368.20 g/mol
LogP2.17
Rot. Bonds3

About 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 10832806) has the molecular formula C12H12BrF2NO3S and a molecular weight of 368.20 g/mol. Its IUPAC name is 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID10832806
Molecular FormulaC12H12BrF2NO3S
Molecular Weight368.20 g/mol
Exact Mass366.97
IUPAC Name4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(CBr)C(F)(F)C2=O)cc1
InChIInChI=1S/C12H12BrF2NO3S/c1-8-2-4-10(5-3-8)20(18,19)16-7-9(6-13)12(14,15)11(16)17/h2-5,9H,6-7H2,1H3
InChIKeyCNBTXFHGEOBQHV-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101003111
(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 100960970
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
(3S,4R)-3-chloro-3-(2-chlorohexyl)-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15449537
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101020823
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 10832806) is 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2CC(CBr)C(F)(F)C2=O)cc1.
What is the InChIKey of 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is CNBTXFHGEOBQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3S/c1-8-2-4-10(5-3-8)20(18,19)16-7-9(6-13)12(14,15)11(16)17/h2-5,9H,6-7H2,1H3.
What are the key properties of 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 368.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 10832806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).