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

C12H15N3O3S — CID 116632658

IUPACN-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCNc1ccc(-c2nc(C(C)S(C)(=O)=O)no2)cc1
InChIInChI=1S/C12H15N3O3S/c1-8(19(3,16)17)11-14-12(18-15-11)9-4-6-10(13-2)7-5-9/h4-8,13H,1-3H3
InChIKeyJAZAJJDBWLMLMP-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.88
Rot. Bonds4

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

N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116632658) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116632658
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCNc1ccc(-c2nc(C(C)S(C)(=O)=O)no2)cc1
InChIInChI=1S/C12H15N3O3S/c1-8(19(3,16)17)11-14-12(18-15-11)9-4-6-10(13-2)7-5-9/h4-8,13H,1-3H3
InChIKeyJAZAJJDBWLMLMP-UHFFFAOYSA-N
XLogP1.88
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751281
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747
N-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 82468711
3-[(1S)-1-(benzenesulfonyl)ethyl]-5-phenyl-1,2,4-oxadiazole
CID 99841990
N-methyl-4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 113442813
2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136955102
N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
N-methyl-5-[4-(methylamino)phenyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790656
5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632791
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 44560734
5-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790013
4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632637

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116632658) is N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is CNc1ccc(-c2nc(C(C)S(C)(=O)=O)no2)cc1.
What is the InChIKey of N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is JAZAJJDBWLMLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(19(3,16)17)11-14-12(18-15-11)9-4-6-10(13-2)7-5-9/h4-8,13H,1-3H3.
What are the key properties of N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116632658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).