1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol

C13H17N3O4S — CID 106401084

IUPAC1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNCCc2ncon2)cc1
InChIInChI=1S/C13H17N3O4S/c1-21(18,19)11-4-2-10(3-5-11)12(17)8-14-7-6-13-15-9-20-16-13/h2-5,9,12,14,17H,6-8H2,1H3
InChIKeyYZKYWXMDDKNFBV-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.34
Rot. Bonds7

About 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol

1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol (PubChem CID 106401084) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
PubChem CID106401084
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CNCCc2ncon2)cc1
InChIInChI=1S/C13H17N3O4S/c1-21(18,19)11-4-2-10(3-5-11)12(17)8-14-7-6-13-15-9-20-16-13/h2-5,9,12,14,17H,6-8H2,1H3
InChIKeyYZKYWXMDDKNFBV-UHFFFAOYSA-N
XLogP0.34
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
CID 106400913
(1R)-1-(4-methylsulfonylphenyl)-2-(2-thiophen-2-ylethylamino)ethanol
CID 93384250
1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199
2-(4-methylpentylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 60969570
2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propan-1-amine
CID 106395964
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
CID 106398455
2-(5-methylhexylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 115325590
4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]butanamide
CID 60909521
1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
CID 115518341
1-(2,5-difluorophenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol
CID 106400706
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-phenylpropanoate
CID 106401183

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol (CID 106401084) is 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol is CS(=O)(=O)c1ccc(C(O)CNCCc2ncon2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol?
The InChIKey is YZKYWXMDDKNFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-21(18,19)11-4-2-10(3-5-11)12(17)8-14-7-6-13-15-9-20-16-13/h2-5,9,12,14,17H,6-8H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol?
1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol has a molecular weight of 311.36 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethanol is sourced from PubChem (CID 106401084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).