1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C₆₂H₅₆F₆N₁₀O₆S₂ — CID 139199322

About 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139199322) has the molecular formula C₆₂H₅₆F₆N₁₀O₆S₂ and a molecular weight of 1215.32 g/mol. Its IUPAC name is 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

• Compound Name: 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
• PubChem CID: 139199322
• Molecular Formula: C₆₂H₅₆F₆N₁₀O₆S₂
• Molecular Weight: 1215.32 g/mol
• Exact Mass: 1214.37
• IUPAC Name: 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
• SMILES: C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C1COCCO1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/2C17H14F3N3O2S.2C12H10N2.C4H8O2/c2*1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2-6-4-3-5-1/h2*2-10H,1H3,(H2,21,24,25);2*1-10H;1-4H2/b;;2*2-1+
• InChIKey: VIYMBEATWBXMOL-VNKKNNBQSA-N
• XLogP: 12.36
• TPSA: 225.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.32
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

The IUPAC name of 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139199322) is 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

What is the SMILES notation for 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

The canonical SMILES for 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C1COCCO1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.

What is the InChIKey of 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

The InChIKey is VIYMBEATWBXMOL-VNKKNNBQSA-N. The full InChI is InChI=1S/2C17H14F3N3O2S.2C12H10N2.C4H8O2/c2*1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2-6-4-3-5-1/h2*2-10H,1H3,(H2,21,24,25);2*1-10H;1-4H2/b;;2*2-1+;.

What are the key properties of 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?

1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 1215.32 g/mol, XLogP of 12.36, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139199322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139199322 — identifiers, structure, computed properties (public domain)

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