4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine

C22H21ClN4O3S — CID 86723221

IUPAC4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(Cl)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
InChIInChI=1S/C22H21ClN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3
InChIKeyRDMPICBUYGOIPW-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.64
Rot. Bonds6

About 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine

4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine (PubChem CID 86723221) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine
PubChem CID86723221
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(Cl)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
InChIInChI=1S/C22H21ClN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3
InChIKeyRDMPICBUYGOIPW-UHFFFAOYSA-N
XLogP4.64
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine?
The IUPAC name of 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine (CID 86723221) is 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine.
What is the SMILES notation for 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine?
The canonical SMILES for 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(Cl)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21.
What is the InChIKey of 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine?
The InChIKey is RDMPICBUYGOIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3.
What are the key properties of 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine?
4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine has a molecular weight of 456.96 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(4-ethylsulfonyl-2-methoxyphenyl)phenyl]-7-ethylimidazo[4,5-c]pyridazine is sourced from PubChem (CID 86723221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).