2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C19H14N4O5S — CID 7672479

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N4O5S/c24-18(20-14-3-1-2-4-15(14)23(25)26)10-29-19-8-6-13(21-22-19)12-5-7-16-17(9-12)28-11-27-16/h1-9H,10-11H2,(H,20,24)
InChIKeyKZMYLLSLUBRUCC-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.51
Rot. Bonds6

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 7672479) has the molecular formula C19H14N4O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID7672479
Molecular FormulaC19H14N4O5S
Molecular Weight410.41 g/mol
Exact Mass410.07
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N4O5S/c24-18(20-14-3-1-2-4-15(14)23(25)26)10-29-19-8-6-13(21-22-19)12-5-7-16-17(9-12)28-11-27-16/h1-9H,10-11H2,(H,20,24)
InChIKeyKZMYLLSLUBRUCC-UHFFFAOYSA-N
XLogP3.51
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979
2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 7672457
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
CID 16813518
2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 7688111
2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3227996
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7206319
N-(2-nitrophenyl)-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylacetamide
CID 7688093
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 8543348
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-cyclopentylacetamide
CID 7206275
N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502861
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18562271

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 7672479) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is KZMYLLSLUBRUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5S/c24-18(20-14-3-1-2-4-15(14)23(25)26)10-29-19-8-6-13(21-22-19)12-5-7-16-17(9-12)28-11-27-16/h1-9H,10-11H2,(H,20,24).
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 410.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 7672479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).