2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

C21H19Cl2N5O5S — CID 121059304

IUPAC2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cccc(Cl)c4Cl)nn23)c(OC)c1
InChIInChI=1S/C21H19Cl2N5O5S/c1-31-13-6-7-14(16(12-13)32-2)21-26-25-18-8-9-19(27-28(18)21)33-11-10-24-34(29,30)17-5-3-4-15(22)20(17)23/h3-9,12,24H,10-11H2,1-2H3
InChIKeyBJILUHKSYSZLGG-UHFFFAOYSA-N
MW524.39 g/mol
LogP3.47
Rot. Bonds9

About 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 121059304) has the molecular formula C21H19Cl2N5O5S and a molecular weight of 524.39 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
PubChem CID121059304
Molecular FormulaC21H19Cl2N5O5S
Molecular Weight524.39 g/mol
Exact Mass523.05
IUPAC Name2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cccc(Cl)c4Cl)nn23)c(OC)c1
InChIInChI=1S/C21H19Cl2N5O5S/c1-31-13-6-7-14(16(12-13)32-2)21-26-25-18-8-9-19(27-28(18)21)33-11-10-24-34(29,30)17-5-3-4-15(22)20(17)23/h3-9,12,24H,10-11H2,1-2H3
InChIKeyBJILUHKSYSZLGG-UHFFFAOYSA-N
XLogP3.47
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (CID 121059304) is 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4cccc(Cl)c4Cl)nn23)c(OC)c1.
What is the InChIKey of 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is BJILUHKSYSZLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O5S/c1-31-13-6-7-14(16(12-13)32-2)21-26-25-18-8-9-19(27-28(18)21)33-11-10-24-34(29,30)17-5-3-4-15(22)20(17)23/h3-9,12,24H,10-11H2,1-2H3.
What are the key properties of 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 524.39 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-[[3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 121059304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).