3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C17H16N6O5S2 — CID 171587333

IUPAC3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)s2)n[nH]1
InChIInChI=1S/C17H16N6O5S2/c24-16-5-2-13(19-20-16)14-3-6-17(29-14)30(27,28)22-9-7-21(8-10-22)15-4-1-12(11-18-15)23(25)26/h1-6,11H,7-10H2,(H,20,24)
InChIKeyHMIVEJSHSCNEFW-UHFFFAOYSA-N
MW448.49 g/mol
LogP1.31
Rot. Bonds5

About 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 171587333) has the molecular formula C17H16N6O5S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID171587333
Molecular FormulaC17H16N6O5S2
Molecular Weight448.49 g/mol
Exact Mass448.06
IUPAC Name3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)s2)n[nH]1
InChIInChI=1S/C17H16N6O5S2/c24-16-5-2-13(19-20-16)14-3-6-17(29-14)30(27,28)22-9-7-21(8-10-22)15-4-1-12(11-18-15)23(25)26/h1-6,11H,7-10H2,(H,20,24)
InChIKeyHMIVEJSHSCNEFW-UHFFFAOYSA-N
XLogP1.31
TPSA142.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[5-[4-(2-aminopyrimidin-4-yl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587306
3-[5-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587373
3-[5-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587339
N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]acetamide
CID 171587351
3-[5-[4-(6-amino-3-fluoro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587314
3-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]pyrazine-2-carboxamide
CID 171587316
3-[5-[4-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
CID 171587355
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
1-(4-ethoxyphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
CID 55377896
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 30640158
2-amino-3-methyl-N-[5-[4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-pyridinyl]butanamide
CID 171587292
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 171587333) is 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cn4)CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is HMIVEJSHSCNEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O5S2/c24-16-5-2-13(19-20-16)14-3-6-17(29-14)30(27,28)22-9-7-21(8-10-22)15-4-1-12(11-18-15)23(25)26/h1-6,11H,7-10H2,(H,20,24).
What are the key properties of 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 448.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171587333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).