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

C12H15N3O3S — CID 43074571

IUPAC2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline
SMILESCc1noc(CNc2cc(S(C)(=O)=O)ccc2C)n1
InChIInChI=1S/C12H15N3O3S/c1-8-4-5-10(19(3,16)17)6-11(8)13-7-12-14-9(2)15-18-12/h4-6,13H,7H2,1-3H3
InChIKeyOCCDUKLGIZHDDT-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.70
Rot. Bonds4

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

2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline (PubChem CID 43074571) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline
PubChem CID43074571
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline
SMILESCc1noc(CNc2cc(S(C)(=O)=O)ccc2C)n1
InChIInChI=1S/C12H15N3O3S/c1-8-4-5-10(19(3,16)17)6-11(8)13-7-12-14-9(2)15-18-12/h4-6,13H,7H2,1-3H3
InChIKeyOCCDUKLGIZHDDT-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-methoxy-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenesulfonamide
CID 31984054
N-(2-methyl-5-methylsulfonylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 43048434
N,N,4-trimethyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzenesulfonamide
CID 134018234
6-[(2-methyl-5-methylsulfonylanilino)methyl]pyridin-3-ol
CID 79775709
N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline
CID 114555098
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N,N-dimethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenesulfonamide
CID 61014343
4-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 43685118
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 55409548
4-methyl-1-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-diamine
CID 62912507

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline?
The IUPAC name of 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline (CID 43074571) is 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline is Cc1noc(CNc2cc(S(C)(=O)=O)ccc2C)n1.
What is the InChIKey of 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline?
The InChIKey is OCCDUKLGIZHDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-4-5-10(19(3,16)17)6-11(8)13-7-12-14-9(2)15-18-12/h4-6,13H,7H2,1-3H3.
What are the key properties of 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline?
2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline has a molecular weight of 281.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-methylsulfonylaniline is sourced from PubChem (CID 43074571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).