2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide

C18H11Cl2FN4O3S — CID 21354100

IUPAC2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide
SMILESNC(=O)C(c1ccc(Sc2ccc(F)cc2[N+](=O)[O-])nn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2FN4O3S/c19-10-2-1-3-11(20)16(10)17(18(22)26)12-5-7-15(24-23-12)29-14-6-4-9(21)8-13(14)25(27)28/h1-8,17H,(H2,22,26)
InChIKeyVFKICRVNCOUJTC-UHFFFAOYSA-N
MW453.28 g/mol
LogP4.60
Rot. Bonds6

About 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide

2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide (PubChem CID 21354100) has the molecular formula C18H11Cl2FN4O3S and a molecular weight of 453.28 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide
PubChem CID21354100
Molecular FormulaC18H11Cl2FN4O3S
Molecular Weight453.28 g/mol
Exact Mass451.99
IUPAC Name2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide
SMILESNC(=O)C(c1ccc(Sc2ccc(F)cc2[N+](=O)[O-])nn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2FN4O3S/c19-10-2-1-3-11(20)16(10)17(18(22)26)12-5-7-15(24-23-12)29-14-6-4-9(21)8-13(14)25(27)28/h1-8,17H,(H2,22,26)
InChIKeyVFKICRVNCOUJTC-UHFFFAOYSA-N
XLogP4.60
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide?
The IUPAC name of 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide (CID 21354100) is 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide?
The canonical SMILES for 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide is NC(=O)C(c1ccc(Sc2ccc(F)cc2[N+](=O)[O-])nn1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide?
The InChIKey is VFKICRVNCOUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN4O3S/c19-10-2-1-3-11(20)16(10)17(18(22)26)12-5-7-15(24-23-12)29-14-6-4-9(21)8-13(14)25(27)28/h1-8,17H,(H2,22,26).
What are the key properties of 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide?
2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide has a molecular weight of 453.28 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-2-[6-(4-fluoro-2-nitrophenyl)sulfanylpyridazin-3-yl]acetamide is sourced from PubChem (CID 21354100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).