5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid

C25H23ClN2O5S2 — CID 53447335

IUPAC5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid
SMILESCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H15ClN2O2S.C7H8O3S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKLSTYLZAOSHTHI-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.42
Rot. Bonds4

About 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid

5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid (PubChem CID 53447335) has the molecular formula C25H23ClN2O5S2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid
PubChem CID53447335
Molecular FormulaC25H23ClN2O5S2
Molecular Weight531.06 g/mol
Exact Mass530.07
IUPAC Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid
SMILESCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H15ClN2O2S.C7H8O3S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyKLSTYLZAOSHTHI-UHFFFAOYSA-N
XLogP5.42
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid (CID 53447335) is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid is Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid?
The InChIKey is KLSTYLZAOSHTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S.C7H8O3S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid?
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid has a molecular weight of 531.06 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 53447335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).