5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine

C15H14Cl2N4O3S — CID 57334242

IUPAC5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine
SMILESCOC1(Cl)CC=NC=C1c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C15H14Cl2N4O3S/c1-24-15(17)5-6-18-8-11(15)13-14(16)20-9-21(13)10-3-4-12(19-7-10)25(2,22)23/h3-4,6-9H,5H2,1-2H3
InChIKeyVPQZDXYHIAWAFE-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.72
Rot. Bonds4

About 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine

5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine (PubChem CID 57334242) has the molecular formula C15H14Cl2N4O3S and a molecular weight of 401.28 g/mol. Its IUPAC name is 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine.

Molecular Properties

Compound Name5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine
PubChem CID57334242
Molecular FormulaC15H14Cl2N4O3S
Molecular Weight401.28 g/mol
Exact Mass400.02
IUPAC Name5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine
SMILESCOC1(Cl)CC=NC=C1c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C15H14Cl2N4O3S/c1-24-15(17)5-6-18-8-11(15)13-14(16)20-9-21(13)10-3-4-12(19-7-10)25(2,22)23/h3-4,6-9H,5H2,1-2H3
InChIKeyVPQZDXYHIAWAFE-UHFFFAOYSA-N
XLogP2.72
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine?
The IUPAC name of 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine (CID 57334242) is 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine.
What is the SMILES notation for 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine?
The canonical SMILES for 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine is COC1(Cl)CC=NC=C1c1c(Cl)ncn1-c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine?
The InChIKey is VPQZDXYHIAWAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O3S/c1-24-15(17)5-6-18-8-11(15)13-14(16)20-9-21(13)10-3-4-12(19-7-10)25(2,22)23/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine?
5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine has a molecular weight of 401.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-5-(4-chloro-4-methoxy-3H-pyridin-5-yl)imidazol-1-yl]-2-methylsulfonylpyridine is sourced from PubChem (CID 57334242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).