phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate

C18H16N2O4S — CID 12031707

IUPACphenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Oc3ccccc3)c(N)n2)cc1
InChIInChI=1S/C18H16N2O4S/c1-23-14-9-7-13(8-10-14)16-11-12-17(18(19)20-16)25(21,22)24-15-5-3-2-4-6-15/h2-12H,1H3,(H2,19,20)
InChIKeyOICPYWYYLMFVDY-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.11
Rot. Bonds5

About phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate

phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate (PubChem CID 12031707) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate.

Molecular Properties

Compound Namephenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate
PubChem CID12031707
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namephenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)Oc3ccccc3)c(N)n2)cc1
InChIInChI=1S/C18H16N2O4S/c1-23-14-9-7-13(8-10-14)16-11-12-17(18(19)20-16)25(21,22)24-15-5-3-2-4-6-15/h2-12H,1H3,(H2,19,20)
InChIKeyOICPYWYYLMFVDY-UHFFFAOYSA-N
XLogP3.11
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate?
The IUPAC name of phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate (CID 12031707) is phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate.
What is the SMILES notation for phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate?
The canonical SMILES for phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate is COc1ccc(-c2ccc(S(=O)(=O)Oc3ccccc3)c(N)n2)cc1.
What is the InChIKey of phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate?
The InChIKey is OICPYWYYLMFVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-23-14-9-7-13(8-10-14)16-11-12-17(18(19)20-16)25(21,22)24-15-5-3-2-4-6-15/h2-12H,1H3,(H2,19,20).
What are the key properties of phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate?
phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate has a molecular weight of 356.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-amino-6-(4-methoxyphenyl)pyridine-3-sulfonate is sourced from PubChem (CID 12031707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).