2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one

C11H13NO3S — CID 544745

IUPAC2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C2C)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)12-7-11(13)9(12)2/h3-6,9H,7H2,1-2H3
InChIKeyJVZGECXIZQLHMB-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.96
Rot. Bonds2

About 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one

2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one (PubChem CID 544745) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one
PubChem CID544745
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C2C)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)12-7-11(13)9(12)2/h3-6,9H,7H2,1-2H3
InChIKeyJVZGECXIZQLHMB-UHFFFAOYSA-N
XLogP0.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Tosylpiperidin-4-one
CID 560957
2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
1-Tosylazetidin-3-one
CID 535520
1-(p-Toluenesulfonyl)azetidine
CID 285929
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
5-Methyl-1-((4-methylphenyl)sulfonyl)-1,6-dihydro-3(2H)-pyridinone
CID 677384
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
2-Ethyl-1-[(4-methylphenyl)sulfonyl]azetidin-3-one
CID 550954
N-butyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 2802941
4-Methyl-N-(2-oxobutyl)benzenesulfonamide
CID 593180
1-(4-Methylbenzenesulfonyl)piperidin-3-one
CID 11010489

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one?
The IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one (CID 544745) is 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)C2C)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one?
The InChIKey is JVZGECXIZQLHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-3-5-10(6-4-8)16(14,15)12-7-11(13)9(12)2/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one?
2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one has a molecular weight of 239.30 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)sulfonylazetidin-3-one is sourced from PubChem (CID 544745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).