6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

C40H41N7O7S2 — CID 169271769

About 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 169271769) has the molecular formula C40H41N7O7S2 and a molecular weight of 795.94 g/mol. Its IUPAC name is 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 169271769
• Molecular Formula: C40H41N7O7S2
• Molecular Weight: 795.94 g/mol
• Exact Mass: 795.25
• IUPAC Name: 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: CCOc1cccc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)nn3)CC2)c1
• InChI: InChI=1S/C40H41N7O7S2/c1-2-54-31-11-8-10-30(27-31)34-14-7-6-9-29(34)15-20-39(48)46-24-22-45(23-25-46)38-19-18-36(42-43-38)40(49)44-56(52,53)33-16-17-35(37(28-33)47(50)51)41-21-26-55-32-12-4-3-5-13-32/h3-14,16-19,27-28,41H,2,15,20-26H2,1H3,(H,44,49)
• InChIKey: OELBOUWDXFJPEJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 176.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.94
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (CID 169271769) is 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

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

The canonical SMILES for 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is CCOc1cccc(-c2ccccc2CCC(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)nn3)CC2)c1.

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

The InChIKey is OELBOUWDXFJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N7O7S2/c1-2-54-31-11-8-10-30(27-31)34-14-7-6-9-29(34)15-20-39(48)46-24-22-45(23-25-46)38-19-18-36(42-43-38)40(49)44-56(52,53)33-16-17-35(37(28-33)47(50)51)41-21-26-55-32-12-4-3-5-13-32/h3-14,16-19,27-28,41H,2,15,20-26H2,1H3,(H,44,49).

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

6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 795.94 g/mol, XLogP of 6.05, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169271769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).