5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine

C21H17ClN4O2S2 — CID 56666263

IUPAC5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine
SMILESCn1c(-c2ccccn2)nc(-c2ccc(S(C)(=O)=O)nc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2S2/c1-26-20(17-5-3-4-12-23-17)25-19(14-6-11-18(24-13-14)30(2,27)28)21(26)29-16-9-7-15(22)8-10-16/h3-13H,1-2H3
InChIKeyMAOVRCZSRGERCM-UHFFFAOYSA-N
MW456.98 g/mol
LogP4.75
Rot. Bonds5

About 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine

5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine (PubChem CID 56666263) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine
PubChem CID56666263
Molecular FormulaC21H17ClN4O2S2
Molecular Weight456.98 g/mol
Exact Mass456.05
IUPAC Name5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine
SMILESCn1c(-c2ccccn2)nc(-c2ccc(S(C)(=O)=O)nc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2S2/c1-26-20(17-5-3-4-12-23-17)25-19(14-6-11-18(24-13-14)30(2,27)28)21(26)29-16-9-7-15(22)8-10-16/h3-13H,1-2H3
InChIKeyMAOVRCZSRGERCM-UHFFFAOYSA-N
XLogP4.75
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine?
The IUPAC name of 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine (CID 56666263) is 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine.
What is the SMILES notation for 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine?
The canonical SMILES for 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine is Cn1c(-c2ccccn2)nc(-c2ccc(S(C)(=O)=O)nc2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine?
The InChIKey is MAOVRCZSRGERCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c1-26-20(17-5-3-4-12-23-17)25-19(14-6-11-18(24-13-14)30(2,27)28)21(26)29-16-9-7-15(22)8-10-16/h3-13H,1-2H3.
What are the key properties of 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine?
5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine has a molecular weight of 456.98 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)sulfanyl-1-methyl-2-pyridin-2-ylimidazol-4-yl]-2-methylsulfonylpyridine is sourced from PubChem (CID 56666263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).