2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline

C19H18N2O3S — CID 72711831

IUPAC2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N)cn1
InChIInChI=1S/C19H18N2O3S/c1-24-19-10-6-15(12-21-19)17-11-14(5-9-18(17)20)13-3-7-16(8-4-13)25(2,22)23/h3-12H,20H2,1-2H3
InChIKeyISTPBQREIUMURI-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.41
Rot. Bonds4

About 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline

2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline (PubChem CID 72711831) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline
PubChem CID72711831
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline
SMILESCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N)cn1
InChIInChI=1S/C19H18N2O3S/c1-24-19-10-6-15(12-21-19)17-11-14(5-9-18(17)20)13-3-7-16(8-4-13)25(2,22)23/h3-12H,20H2,1-2H3
InChIKeyISTPBQREIUMURI-UHFFFAOYSA-N
XLogP3.41
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.41
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-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline (CID 72711831) is 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline is COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline?
The InChIKey is ISTPBQREIUMURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-24-19-10-6-15(12-21-19)17-11-14(5-9-18(17)20)13-3-7-16(8-4-13)25(2,22)23/h3-12H,20H2,1-2H3.
What are the key properties of 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline?
2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline has a molecular weight of 354.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-4-(4-methylsulfonylphenyl)aniline is sourced from PubChem (CID 72711831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).