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

C11H13N3O3S — CID 113422241

IUPAC2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC(c1nc(-c2ccccc2N)no1)S(C)(=O)=O
InChIInChI=1S/C11H13N3O3S/c1-7(18(2,15)16)11-13-10(14-17-11)8-5-3-4-6-9(8)12/h3-7H,12H2,1-2H3
InChIKeyHDHLQJHQHFOCQR-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.42
Rot. Bonds3

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

2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 113422241) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID113422241
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCC(c1nc(-c2ccccc2N)no1)S(C)(=O)=O
InChIInChI=1S/C11H13N3O3S/c1-7(18(2,15)16)11-13-10(14-17-11)8-5-3-4-6-9(8)12/h3-7H,12H2,1-2H3
InChIKeyHDHLQJHQHFOCQR-UHFFFAOYSA-N
XLogP1.42
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.42
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-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole
CID 99827655
3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole
CID 99827635
5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 95904217
1-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008092
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104521857
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
2-[5-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]aniline
CID 62340328
2-[5-(2-pyridin-4-ylethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 78960809
4-(2-fluorophenyl)-5-(1-methylsulfonylethyl)-1,2-oxazol-3-amine
CID 104522872
3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 170566578
3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63352229
(1S)-2,2-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93057373

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline (CID 113422241) is 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline is CC(c1nc(-c2ccccc2N)no1)S(C)(=O)=O.
What is the InChIKey of 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is HDHLQJHQHFOCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(18(2,15)16)11-13-10(14-17-11)8-5-3-4-6-9(8)12/h3-7H,12H2,1-2H3.
What are the key properties of 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline?
2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 267.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 113422241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).