6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

C39H40N8O6S2 — CID 171442920

About 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 171442920) has the molecular formula C39H40N8O6S2 and a molecular weight of 780.93 g/mol. Its IUPAC name is 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 171442920
• Molecular Formula: C39H40N8O6S2
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.25
• IUPAC Name: 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: CCOc1cncc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(N=O)c4)nn3)CC2)c1
• InChI: InChI=1S/C39H40N8O6S2/c1-2-53-30-24-29(26-40-27-30)33-11-7-6-8-28(33)12-17-38(48)47-21-19-46(20-22-47)37-16-15-35(42-43-37)39(49)45-55(51,52)32-13-14-34(36(25-32)44-50)41-18-23-54-31-9-4-3-5-10-31/h3-11,13-16,24-27,41H,2,12,17-23H2,1H3,(H,45,49)
• InChIKey: QAUSCMZONNPPOU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 176.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The IUPAC name of 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (CID 171442920) is 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is CCOc1cncc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c(N=O)c4)nn3)CC2)c1.

What is the InChIKey of 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The InChIKey is QAUSCMZONNPPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N8O6S2/c1-2-53-30-24-29(26-40-27-30)33-11-7-6-8-28(33)12-17-38(48)47-21-19-46(20-22-47)37-16-15-35(42-43-37)39(49)45-55(51,52)32-13-14-34(36(25-32)44-50)41-18-23-54-31-9-4-3-5-10-31/h3-11,13-16,24-27,41H,2,12,17-23H2,1H3,(H,45,49).

What are the key properties of 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 780.93 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 171442920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).