2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline

C14H16N2O3S — CID 81188835

IUPAC2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline
SMILESCOc1cccc(CS(=O)(=O)c2cccc(C)c2N)n1
InChIInChI=1S/C14H16N2O3S/c1-10-5-3-7-12(14(10)15)20(17,18)9-11-6-4-8-13(16-11)19-2/h3-8H,9,15H2,1-2H3
InChIKeyBJKFRTROTDWHTG-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.95
Rot. Bonds4

About 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline

2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline (PubChem CID 81188835) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline
PubChem CID81188835
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline
SMILESCOc1cccc(CS(=O)(=O)c2cccc(C)c2N)n1
InChIInChI=1S/C14H16N2O3S/c1-10-5-3-7-12(14(10)15)20(17,18)9-11-6-4-8-13(16-11)19-2/h3-8H,9,15H2,1-2H3
InChIKeyBJKFRTROTDWHTG-UHFFFAOYSA-N
XLogP1.95
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline?
The IUPAC name of 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline (CID 81188835) is 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline.
What is the SMILES notation for 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline?
The canonical SMILES for 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline is COc1cccc(CS(=O)(=O)c2cccc(C)c2N)n1.
What is the InChIKey of 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline?
The InChIKey is BJKFRTROTDWHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10-5-3-7-12(14(10)15)20(17,18)9-11-6-4-8-13(16-11)19-2/h3-8H,9,15H2,1-2H3.
What are the key properties of 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline?
2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline has a molecular weight of 292.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-pyridinyl)methylsulfonyl]-6-methylaniline is sourced from PubChem (CID 81188835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).