1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one

C14H19NO3S — CID 102598880

IUPAC1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C2CC(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-10(2)8-13-14(16)9-15(13)19(17,18)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3
InChIKeyDPWFNZVGMJUZGS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.98
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one

1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one (PubChem CID 102598880) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
PubChem CID102598880
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)C2CC(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-10(2)8-13-14(16)9-15(13)19(17,18)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3
InChIKeyDPWFNZVGMJUZGS-UHFFFAOYSA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 10685425
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
CID 100926221
3-but-3-en-2-yl-2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 11783705
2-[(4S)-3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
CID 54466783
2-[3-(4-methylphenyl)sulfonyl-5-oxo-1,3-oxazolidin-4-yl]acetaldehyde
CID 19742155
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one (CID 102598880) is 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one is Cc1ccc(S(=O)(=O)N2CC(=O)C2CC(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one?
The InChIKey is DPWFNZVGMJUZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)8-13-14(16)9-15(13)19(17,18)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one?
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one has a molecular weight of 281.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one is sourced from PubChem (CID 102598880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).