3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

C13H15N3O3S — CID 116632651

IUPAC3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCC(c1noc(/C=C/c2cccc(N)c2)n1)S(C)(=O)=O
InChIInChI=1S/C13H15N3O3S/c1-9(20(2,17)18)13-15-12(19-16-13)7-6-10-4-3-5-11(14)8-10/h3-9H,14H2,1-2H3/b7-6+
InChIKeyLYLCAOPNDYMSAI-VOTSOKGWSA-N
MW293.35 g/mol
LogP1.93
Rot. Bonds4

About 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (PubChem CID 116632651) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
PubChem CID116632651
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCC(c1noc(/C=C/c2cccc(N)c2)n1)S(C)(=O)=O
InChIInChI=1S/C13H15N3O3S/c1-9(20(2,17)18)13-15-12(19-16-13)7-6-10-4-3-5-11(14)8-10/h3-9H,14H2,1-2H3/b7-6+
InChIKeyLYLCAOPNDYMSAI-VOTSOKGWSA-N
XLogP1.93
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340174
3-[(E)-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340336
3-[5-[(E)-2-(3-aminophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921074
3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340239
5-[(E)-2-(3-aminophenyl)ethenyl]-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 102790777
3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 104609642
3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 82896372
3-[(E)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340149
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747
3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 116740567
(2S)-2-amino-3-methyl-1-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 67585902
3-[(E)-2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340348

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The IUPAC name of 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (CID 116632651) is 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is CC(c1noc(/C=C/c2cccc(N)c2)n1)S(C)(=O)=O.
What is the InChIKey of 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The InChIKey is LYLCAOPNDYMSAI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9(20(2,17)18)13-15-12(19-16-13)7-6-10-4-3-5-11(14)8-10/h3-9H,14H2,1-2H3/b7-6+.
What are the key properties of 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline has a molecular weight of 293.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 116632651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).