3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine

C13H19NO5S2 — CID 121164660

IUPAC3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
SMILESCCS(=O)(=O)C1CN(S(=O)(=O)c2cc(C)ccc2OC)C1
InChIInChI=1S/C13H19NO5S2/c1-4-20(15,16)11-8-14(9-11)21(17,18)13-7-10(2)5-6-12(13)19-3/h5-7,11H,4,8-9H2,1-3H3
InChIKeyLNPLJNNBHKHACR-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.81
Rot. Bonds5

About 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine

3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine (PubChem CID 121164660) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
PubChem CID121164660
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
SMILESCCS(=O)(=O)C1CN(S(=O)(=O)c2cc(C)ccc2OC)C1
InChIInChI=1S/C13H19NO5S2/c1-4-20(15,16)11-8-14(9-11)21(17,18)13-7-10(2)5-6-12(13)19-3/h5-7,11H,4,8-9H2,1-3H3
InChIKeyLNPLJNNBHKHACR-UHFFFAOYSA-N
XLogP0.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 86282932
(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 164632955
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165424070
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
The IUPAC name of 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine (CID 121164660) is 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine.
What is the SMILES notation for 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
The canonical SMILES for 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine is CCS(=O)(=O)C1CN(S(=O)(=O)c2cc(C)ccc2OC)C1.
What is the InChIKey of 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
The InChIKey is LNPLJNNBHKHACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-4-20(15,16)11-8-14(9-11)21(17,18)13-7-10(2)5-6-12(13)19-3/h5-7,11H,4,8-9H2,1-3H3.
What are the key properties of 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine has a molecular weight of 333.43 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine is sourced from PubChem (CID 121164660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).