3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine

C15H23NO2S — CID 167136362

IUPAC3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine
SMILESCCC1CN(Cc2cccc(S(=O)(=O)C(C)C)c2)C1
InChIInChI=1S/C15H23NO2S/c1-4-13-9-16(10-13)11-14-6-5-7-15(8-14)19(17,18)12(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyHXMGANHSKRROQQ-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.71
Rot. Bonds5

About 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine

3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine (PubChem CID 167136362) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine
PubChem CID167136362
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine
SMILESCCC1CN(Cc2cccc(S(=O)(=O)C(C)C)c2)C1
InChIInChI=1S/C15H23NO2S/c1-4-13-9-16(10-13)11-14-6-5-7-15(8-14)19(17,18)12(2)3/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyHXMGANHSKRROQQ-UHFFFAOYSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618
1-ethyl-3-(3-propan-2-ylsulfonylphenoxy)azetidine
CID 174269275
[3-[(3-ethylazetidin-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 177347278
6-(3-propan-2-ylsulfonylphenyl)hexan-3-amine
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1-hex-3-ynyl-3-propan-2-ylsulfonylbenzene
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CID 29430254
2-methyl-3-[1-(3-propan-2-ylsulfonylphenyl)propan-2-yl]oxirane
CID 83927004
3-[(3,5-dimethylpiperazin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 119923881
4-[3-[(3-methylazetidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 167009339
3-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115883991
1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine
CID 123477126
4-[3-[(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]sulfonylmorpholine
CID 167008516

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine?
The IUPAC name of 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine (CID 167136362) is 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine.
What is the SMILES notation for 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine?
The canonical SMILES for 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine is CCC1CN(Cc2cccc(S(=O)(=O)C(C)C)c2)C1.
What is the InChIKey of 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine?
The InChIKey is HXMGANHSKRROQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-13-9-16(10-13)11-14-6-5-7-15(8-14)19(17,18)12(2)3/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine?
3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine has a molecular weight of 281.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-propan-2-ylsulfonylphenyl)methyl]azetidine is sourced from PubChem (CID 167136362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).