bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)

C57H50F6N10O5S2 — CID 139199318

About bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)

bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine) (PubChem CID 139199318) has the molecular formula C57H50F6N10O5S2 and a molecular weight of 1133.21 g/mol. Its IUPAC name is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine).

Molecular Properties

• Compound Name: bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)
• PubChem CID: 139199318
• Molecular Formula: C57H50F6N10O5S2
• Molecular Weight: 1133.21 g/mol
• Exact Mass: 1132.33
• IUPAC Name: bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)
• SMILES: CC(C)=O.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.C3H6O/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;1-3(2)4/h2*2-10H,1H3,(H2,21,24,25);2*1-8H;1-2H3
• InChIKey: JQEVYJOLGQKTJE-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 224.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.21
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)?

The IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine) (CID 139199318) is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine).

What is the SMILES notation for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)?

The canonical SMILES for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine) is CC(C)=O.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 bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)?

The InChIKey is JQEVYJOLGQKTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14F3N3O2S.2C10H8N2.C3H6O/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;1-3(2)4/h2*2-10H,1H3,(H2,21,24,25);2*1-8H;1-2H3.

What are the key properties of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine)?

bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine) has a molecular weight of 1133.21 g/mol, XLogP of 11.91, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139199318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).