1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine)

C58H52F6N10O6S2 — CID 139199320

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

1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine) (PubChem CID 139199320) has the molecular formula C58H52F6N10O6S2 and a molecular weight of 1163.24 g/mol. Its IUPAC name is 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine).

Molecular Properties

• Compound Name: 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine)
• PubChem CID: 139199320
• Molecular Formula: C58H52F6N10O6S2
• Molecular Weight: 1163.24 g/mol
• Exact Mass: 1162.34
• IUPAC Name: 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine)
• SMILES: 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.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
• InChI: InChI=1S/2C17H14F3N3O2S.2C10H8N2.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*1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2-6-4-3-5-1/h2*2-10H,1H3,(H2,21,24,25);2*1-8H;1-4H2
• InChIKey: NESOWBIOCCNEAV-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 225.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.24
LogP ≤ 5	11.35
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-pyridin-4-ylpyridine)?

The IUPAC name of 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine) (CID 139199320) is 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine).

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

The canonical SMILES for 1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine) is 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.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.

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

The InChIKey is NESOWBIOCCNEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14F3N3O2S.2C10H8N2.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*1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2-6-4-3-5-1/h2*2-10H,1H3,(H2,21,24,25);2*1-8H;1-4H2.

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

1,4-dioxane;bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-pyridin-4-ylpyridine) has a molecular weight of 1163.24 g/mol, XLogP of 11.35, 8 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-pyridin-4-ylpyridine) is sourced from PubChem (CID 139199320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).