1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one

C20H22BrNO3S — CID 85096193

IUPAC1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)CC2C(=O)N(Cc3ccccc3)CC2CBr)cc1
InChIInChI=1S/C20H22BrNO3S/c1-15-7-9-18(10-8-15)26(24,25)14-19-17(11-21)13-22(20(19)23)12-16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3
InChIKeyDPMWITGVWOZZBD-UHFFFAOYSA-N
MW436.37 g/mol
LogP3.44
Rot. Bonds6

About 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one

1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one (PubChem CID 85096193) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
PubChem CID85096193
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)CC2C(=O)N(Cc3ccccc3)CC2CBr)cc1
InChIInChI=1S/C20H22BrNO3S/c1-15-7-9-18(10-8-15)26(24,25)14-19-17(11-21)13-22(20(19)23)12-16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3
InChIKeyDPMWITGVWOZZBD-UHFFFAOYSA-N
XLogP3.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.44
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-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one
CID 73103149
(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 10318908
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
CID 59034735
(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101003111
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
N-(1-benzyl-4-methyl-4,5-dihydroimidazol-2-yl)-4-methylbenzenesulfonamide
CID 138974549
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate
CID 137480573
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
CID 11600997

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one (CID 85096193) is 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)CC2C(=O)N(Cc3ccccc3)CC2CBr)cc1.
What is the InChIKey of 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The InChIKey is DPMWITGVWOZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-15-7-9-18(10-8-15)26(24,25)14-19-17(11-21)13-22(20(19)23)12-16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3.
What are the key properties of 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one has a molecular weight of 436.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one is sourced from PubChem (CID 85096193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).