2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline

C13H18N2O3S — CID 141454070

IUPAC2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline
SMILESCOc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N
InChIInChI=1S/C13H18N2O3S/c1-18-13-9-11(3-4-12(13)14)10-5-7-15(8-6-10)19(2,16)17/h3-5,9H,6-8,14H2,1-2H3
InChIKeyYNDIZKXSXRQZEJ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.33
Rot. Bonds3

About 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline

2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline (PubChem CID 141454070) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline.

Molecular Properties

Compound Name2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline
PubChem CID141454070
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline
SMILESCOc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N
InChIInChI=1S/C13H18N2O3S/c1-18-13-9-11(3-4-12(13)14)10-5-7-15(8-6-10)19(2,16)17/h3-5,9H,6-8,14H2,1-2H3
InChIKeyYNDIZKXSXRQZEJ-UHFFFAOYSA-N
XLogP1.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
The IUPAC name of 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline (CID 141454070) is 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline.
What is the SMILES notation for 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
The canonical SMILES for 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline is COc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N.
What is the InChIKey of 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
The InChIKey is YNDIZKXSXRQZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-13-9-11(3-4-12(13)14)10-5-7-15(8-6-10)19(2,16)17/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline has a molecular weight of 282.37 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)aniline is sourced from PubChem (CID 141454070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).