5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

C11H14N4O3S — CID 107811747

IUPAC5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCC(c1noc(-c2cc(N)cc(N)c2)n1)S(C)(=O)=O
InChIInChI=1S/C11H14N4O3S/c1-6(19(2,16)17)10-14-11(18-15-10)7-3-8(12)5-9(13)4-7/h3-6H,12-13H2,1-2H3
InChIKeyWMRFOOCYBROLLW-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.01
Rot. Bonds3

About 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine

5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107811747) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
PubChem CID107811747
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Name5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
SMILESCC(c1noc(-c2cc(N)cc(N)c2)n1)S(C)(=O)=O
InChIInChI=1S/C11H14N4O3S/c1-6(19(2,16)17)10-14-11(18-15-10)7-3-8(12)5-9(13)4-7/h3-6H,12-13H2,1-2H3
InChIKeyWMRFOOCYBROLLW-UHFFFAOYSA-N
XLogP1.01
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632637
5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632791
N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632658
2-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751281
4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632760
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
CID 61235851
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136955102
5-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790013
1-methyl-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 106527540
5-(1-methylsulfonylethyl)-1,2-oxazol-3-amine
CID 104522881
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
CID 79613564

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine (CID 107811747) is 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is CC(c1noc(-c2cc(N)cc(N)c2)n1)S(C)(=O)=O.
What is the InChIKey of 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is WMRFOOCYBROLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-6(19(2,16)17)10-14-11(18-15-10)7-3-8(12)5-9(13)4-7/h3-6H,12-13H2,1-2H3.
What are the key properties of 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine?
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 282.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107811747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).