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

C13H16BrNO3S — CID 101003111

IUPAC(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CBr)[C@@H](C)C2=O)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9-3-5-12(6-4-9)19(17,18)15-8-11(7-14)10(2)13(15)16/h3-6,10-11H,7-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyAFSUYDSPUYZEEK-MNOVXSKESA-N
MW346.25 g/mol
LogP2.17
Rot. Bonds3

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

(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 101003111) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID101003111
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CBr)[C@@H](C)C2=O)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9-3-5-12(6-4-9)19(17,18)15-8-11(7-14)10(2)13(15)16/h3-6,10-11H,7-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyAFSUYDSPUYZEEK-MNOVXSKESA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
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

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
4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10832806
trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride
CID 110191794
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 10318908
1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 85096193
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
5-(azidomethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10266556
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 101003111) is (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C[C@H](CBr)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is AFSUYDSPUYZEEK-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9-3-5-12(6-4-9)19(17,18)15-8-11(7-14)10(2)13(15)16/h3-6,10-11H,7-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 346.25 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 (3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 101003111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).