3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine

C12H9Cl3N2O2S — CID 102750033

IUPAC3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C12H9Cl3N2O2S/c1-20(18,19)8-4-2-7(3-5-8)16-12-10(14)6-9(13)11(15)17-12/h2-6H,1H3,(H,16,17)
InChIKeyUKXIAJOJMLAQHR-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.19
Rot. Bonds3

About 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine

3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine (PubChem CID 102750033) has the molecular formula C12H9Cl3N2O2S and a molecular weight of 351.64 g/mol. Its IUPAC name is 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine
PubChem CID102750033
Molecular FormulaC12H9Cl3N2O2S
Molecular Weight351.64 g/mol
Exact Mass349.95
IUPAC Name3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(Nc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C12H9Cl3N2O2S/c1-20(18,19)8-4-2-7(3-5-8)16-12-10(14)6-9(13)11(15)17-12/h2-6H,1H3,(H,16,17)
InChIKeyUKXIAJOJMLAQHR-UHFFFAOYSA-N
XLogP4.19
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine (CID 102750033) is 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine is CS(=O)(=O)c1ccc(Nc2nc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine?
The InChIKey is UKXIAJOJMLAQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O2S/c1-20(18,19)8-4-2-7(3-5-8)16-12-10(14)6-9(13)11(15)17-12/h2-6H,1H3,(H,16,17).
What are the key properties of 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine?
3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine has a molecular weight of 351.64 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-(4-methylsulfonylphenyl)pyridin-2-amine is sourced from PubChem (CID 102750033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).