4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide

C20H18FN5O2S — CID 90218309

IUPAC4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)NC)cc4)c3)cnnc21
InChIInChI=1S/C20H18FN5O2S/c1-3-26-12-23-19-17(11-24-25-20(19)26)14-6-9-18(21)16(10-14)13-4-7-15(8-5-13)29(27,28)22-2/h4-12,22H,3H2,1-2H3
InChIKeyFSLTVGCGRDEAQW-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.23
Rot. Bonds5

About 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide

4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide (PubChem CID 90218309) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide
PubChem CID90218309
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)NC)cc4)c3)cnnc21
InChIInChI=1S/C20H18FN5O2S/c1-3-26-12-23-19-17(11-24-25-20(19)26)14-6-9-18(21)16(10-14)13-4-7-15(8-5-13)29(27,28)22-2/h4-12,22H,3H2,1-2H3
InChIKeyFSLTVGCGRDEAQW-UHFFFAOYSA-N
XLogP3.23
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide (CID 90218309) is 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide is CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)NC)cc4)c3)cnnc21.
What is the InChIKey of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide?
The InChIKey is FSLTVGCGRDEAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-3-26-12-23-19-17(11-24-25-20(19)26)14-6-9-18(21)16(10-14)13-4-7-15(8-5-13)29(27,28)22-2/h4-12,22H,3H2,1-2H3.
What are the key properties of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide?
4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 90218309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).