3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine

C12H17NO2S — CID 117032073

IUPAC3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
SMILESCc1ccc(S(=O)(=O)CC2CNC2)c(C)c1
InChIInChI=1S/C12H17NO2S/c1-9-3-4-12(10(2)5-9)16(14,15)8-11-6-13-7-11/h3-5,11,13H,6-8H2,1-2H3
InChIKeyDPBFQNRZFZQRCL-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.30
Rot. Bonds3

About 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine

3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine (PubChem CID 117032073) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
PubChem CID117032073
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
SMILESCc1ccc(S(=O)(=O)CC2CNC2)c(C)c1
InChIInChI=1S/C12H17NO2S/c1-9-3-4-12(10(2)5-9)16(14,15)8-11-6-13-7-11/h3-5,11,13H,6-8H2,1-2H3
InChIKeyDPBFQNRZFZQRCL-UHFFFAOYSA-N
XLogP1.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethylphenyl)sulfonylmethyl]piperazine
CID 117036957
N-(azetidin-3-yl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 66214666
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
3-[(2,4-dimethylphenyl)methyl]azetidine
CID 16780033
2-(2,4-dimethylphenyl)sulfonylethanethiol
CID 117036897
3-[(2,4,6-trimethylphenyl)sulfonylmethyl]pyrrolidine
CID 117036538
(2S)-1-(2,4-dimethylphenyl)sulfonylpropan-2-ol
CID 124624181
4-[(2-methylphenyl)sulfonylmethyl]piperidine
CID 96869588
3-(2,4-dimethylphenyl)sulfonylpropanenitrile
CID 28753115
[(2S)-4-oxoazetidin-2-yl] 2,4-dimethylbenzenesulfonate
CID 87696669
3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640080
[4-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64698793

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine (CID 117032073) is 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine is Cc1ccc(S(=O)(=O)CC2CNC2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine?
The InChIKey is DPBFQNRZFZQRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-3-4-12(10(2)5-9)16(14,15)8-11-6-13-7-11/h3-5,11,13H,6-8H2,1-2H3.
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine?
3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine has a molecular weight of 239.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine is sourced from PubChem (CID 117032073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).