5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine

C18H15ClN2O2S — CID 25224662

IUPAC5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine
SMILES[2H]c1c([2H])c(S(C)(=O)=O)c([2H])c([2H])c1-c1cc(Cl)cnc1-c1ccc(C)nc1
InChIInChI=1S/C18H15ClN2O2S/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/h3-11H,1-2H3/i5D,6D,7D,8D
InChIKeyMNJVRJDLRVPLFE-KDWZCNHSSA-N
MW362.87 g/mol
LogP4.18
Rot. Bonds3

About 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine

5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine (PubChem CID 25224662) has the molecular formula C18H15ClN2O2S and a molecular weight of 362.87 g/mol. Its IUPAC name is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine.

Molecular Properties

Compound Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine
PubChem CID25224662
Molecular FormulaC18H15ClN2O2S
Molecular Weight362.87 g/mol
Exact Mass362.08
IUPAC Name5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine
SMILES[2H]c1c([2H])c(S(C)(=O)=O)c([2H])c([2H])c1-c1cc(Cl)cnc1-c1ccc(C)nc1
InChIInChI=1S/C18H15ClN2O2S/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/h3-11H,1-2H3/i5D,6D,7D,8D
InChIKeyMNJVRJDLRVPLFE-KDWZCNHSSA-N
XLogP4.18
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine?
The IUPAC name of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine (CID 25224662) is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine.
What is the SMILES notation for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine?
The canonical SMILES for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine is [2H]c1c([2H])c(S(C)(=O)=O)c([2H])c([2H])c1-c1cc(Cl)cnc1-c1ccc(C)nc1.
What is the InChIKey of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine?
The InChIKey is MNJVRJDLRVPLFE-KDWZCNHSSA-N. The full InChI is InChI=1S/C18H15ClN2O2S/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/h3-11H,1-2H3/i5D,6D,7D,8D.
What are the key properties of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine?
5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine has a molecular weight of 362.87 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine is sourced from PubChem (CID 25224662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).