2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine

C22H20ClN3O2S — CID 129193248

IUPAC2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(C)ncc2n1C
InChIInChI=1S/C22H20ClN3O2S/c1-4-29(27,28)21-12-16(15-5-8-17(23)9-6-15)7-10-18(21)22-25-19-11-14(2)24-13-20(19)26(22)3/h5-13H,4H2,1-3H3
InChIKeyLTNNKQFNPMJGOC-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.06
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine

2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine (PubChem CID 129193248) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine
PubChem CID129193248
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(C)ncc2n1C
InChIInChI=1S/C22H20ClN3O2S/c1-4-29(27,28)21-12-16(15-5-8-17(23)9-6-15)7-10-18(21)22-25-19-11-14(2)24-13-20(19)26(22)3/h5-13H,4H2,1-3H3
InChIKeyLTNNKQFNPMJGOC-UHFFFAOYSA-N
XLogP5.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine (CID 129193248) is 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(C)ncc2n1C.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine?
The InChIKey is LTNNKQFNPMJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-4-29(27,28)21-12-16(15-5-8-17(23)9-6-15)7-10-18(21)22-25-19-11-14(2)24-13-20(19)26(22)3/h5-13H,4H2,1-3H3.
What are the key properties of 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine?
2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine has a molecular weight of 425.94 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-ethylsulfonylphenyl]-3,6-dimethylimidazo[4,5-c]pyridine is sourced from PubChem (CID 129193248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).