2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide

C18H22Cl2N4O4S — CID 162727439

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide
SMILESCOCCOCCNSc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C
InChIInChI=1S/C18H22Cl2N4O4S/c1-12-3-4-13(9-15(12)29-22-5-6-28-8-7-27-2)23-16(25)11-24-18(26)17(20)14(19)10-21-24/h3-4,9-10,22H,5-8,11H2,1-2H3,(H,23,25)
InChIKeyKELVXLCKKJNETQ-UHFFFAOYSA-N
MW461.37 g/mol
LogP2.76
Rot. Bonds11

About 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide (PubChem CID 162727439) has the molecular formula C18H22Cl2N4O4S and a molecular weight of 461.37 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide
PubChem CID162727439
Molecular FormulaC18H22Cl2N4O4S
Molecular Weight461.37 g/mol
Exact Mass460.07
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide
SMILESCOCCOCCNSc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C
InChIInChI=1S/C18H22Cl2N4O4S/c1-12-3-4-13(9-15(12)29-22-5-6-28-8-7-27-2)23-16(25)11-24-18(26)17(20)14(19)10-21-24/h3-4,9-10,22H,5-8,11H2,1-2H3,(H,23,25)
InChIKeyKELVXLCKKJNETQ-UHFFFAOYSA-N
XLogP2.76
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-methyl-3-pentan-3-ylsulfanylphenyl)acetamide
CID 162727130
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9492234
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 2365320
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2408214
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-naphthalen-2-ylacetamide
CID 2096926
1-[5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-2-methylphenyl]sulfonylazetidine-3-carboxamide
CID 162727569
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-ethylphenyl)acetamide
CID 3647379
N-(3-chloro-4-cyanophenyl)-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 3912719
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2086642
N-[3-[(5-chloro-2-pyridinyl)methylsulfamoyl]-4-methylphenyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 162728053
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 2106745
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7844572

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide (CID 162727439) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide is COCCOCCNSc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide?
The InChIKey is KELVXLCKKJNETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O4S/c1-12-3-4-13(9-15(12)29-22-5-6-28-8-7-27-2)23-16(25)11-24-18(26)17(20)14(19)10-21-24/h3-4,9-10,22H,5-8,11H2,1-2H3,(H,23,25).
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide?
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide has a molecular weight of 461.37 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-[2-(2-methoxyethoxy)ethylamino]sulfanyl-4-methylphenyl]acetamide is sourced from PubChem (CID 162727439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).