4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H16N2O4S — CID 67177221

IUPAC4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCS(=O)(=O)c1cccc(OCCC2COC(N)=N2)c1
InChIInChI=1S/C12H16N2O4S/c1-19(15,16)11-4-2-3-10(7-11)17-6-5-9-8-18-12(13)14-9/h2-4,7,9H,5-6,8H2,1H3,(H2,13,14)
InChIKeyCMRLZLACBAYFPK-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.57
Rot. Bonds5

About 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67177221) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67177221
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCS(=O)(=O)c1cccc(OCCC2COC(N)=N2)c1
InChIInChI=1S/C12H16N2O4S/c1-19(15,16)11-4-2-3-10(7-11)17-6-5-9-8-18-12(13)14-9/h2-4,7,9H,5-6,8H2,1H3,(H2,13,14)
InChIKeyCMRLZLACBAYFPK-UHFFFAOYSA-N
XLogP0.57
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-Fluoro-5-methylsulfonylphenoxy)butan-2-amine
CID 70980244
2-[2-[4-(Trifluoromethylsulfonyl)phenoxy]ethyl]guanidine
CID 109916076
2-(3-Methanesulfonylphenoxy)ethan-1-amine
CID 43806920
(4S)-4-[(2S)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59173104
(4S)-4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59173149
(4S)-4-[(2R)-2-(4-methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67177646
4-[2-(4-Methylsulfonylphenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67177647
5-[(4-Methylsulfonylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 68525920
(4S)-2-(aminodiazenyl)-4-[(2S)-2-(4-methylsulfanylphenoxy)butyl]-4,5-dihydro-1,3-oxazole
CID 118500881
N-[(4-methylsulfonylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 151610641
N-[2-(3-methylsulfonylphenoxy)ethyl]propan-2-amine;hydrochloride
CID 159119031
(3-methylsulfinylphenyl) N-[amino(bromo)methylidene]-N'-propan-2-ylcarbamimidate
CID 173950880

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67177221) is 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is CS(=O)(=O)c1cccc(OCCC2COC(N)=N2)c1.
What is the InChIKey of 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is CMRLZLACBAYFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(15,16)11-4-2-3-10(7-11)17-6-5-9-8-18-12(13)14-9/h2-4,7,9H,5-6,8H2,1H3,(H2,13,14).
What are the key properties of 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 284.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylsulfonylphenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67177221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).