N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

C21H20N4O4S — CID 18562234

IUPACN-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccccc1CCNC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C21H20N4O4S/c1-29-19-8-3-2-5-15(19)11-12-22-20(26)14-30-21-10-9-18(23-24-21)16-6-4-7-17(13-16)25(27)28/h2-10,13H,11-12,14H2,1H3,(H,22,26)
InChIKeyITDAZIMVOLGVHG-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.51
Rot. Bonds9

About N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 18562234) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID18562234
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCOc1ccccc1CCNC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C21H20N4O4S/c1-29-19-8-3-2-5-15(19)11-12-22-20(26)14-30-21-10-9-18(23-24-21)16-6-4-7-17(13-16)25(27)28/h2-10,13H,11-12,14H2,1H3,(H,22,26)
InChIKeyITDAZIMVOLGVHG-UHFFFAOYSA-N
XLogP3.51
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[2-(2-methoxyphenyl)ethyl]-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936648
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18562271
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 8699519
N-[(4-fluorophenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502709
2-[6-(4-imidazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 16832574
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 7502877
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205900
N-[(2-methoxyphenyl)methyl]-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936649
N-(furan-2-ylmethyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7254174
N-(2-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7672535
N-(3-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502695
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (CID 18562234) is N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is COc1ccccc1CCNC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is ITDAZIMVOLGVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-29-19-8-3-2-5-15(19)11-12-22-20(26)14-30-21-10-9-18(23-24-21)16-6-4-7-17(13-16)25(27)28/h2-10,13H,11-12,14H2,1H3,(H,22,26).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 424.48 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 18562234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).