4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one

C11H12BrNO3S — CID 86016527

IUPAC4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC2CBr)cc1
InChIInChI=1S/C11H12BrNO3S/c1-8-2-4-10(5-3-8)17(15,16)13-9(7-12)6-11(13)14/h2-5,9H,6-7H2,1H3
InChIKeyXLIMTHGONRLRBI-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.68
Rot. Bonds3

About 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one

4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one (PubChem CID 86016527) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
PubChem CID86016527
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CC2CBr)cc1
InChIInChI=1S/C11H12BrNO3S/c1-8-2-4-10(5-3-8)17(15,16)13-9(7-12)6-11(13)14/h2-5,9H,6-7H2,1H3
InChIKeyXLIMTHGONRLRBI-UHFFFAOYSA-N
XLogP1.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10832806
(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101003111
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141036
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one (CID 86016527) is 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)CC2CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
The InChIKey is XLIMTHGONRLRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-8-2-4-10(5-3-8)17(15,16)13-9(7-12)6-11(13)14/h2-5,9H,6-7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one?
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one has a molecular weight of 318.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one is sourced from PubChem (CID 86016527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).