4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

C25H32F2N6O2S — CID 72546534

About 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 72546534) has the molecular formula C25H32F2N6O2S and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 72546534
• Molecular Formula: C25H32F2N6O2S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1
• InChI: InChI=1S/C25H32F2N6O2S/c1-30(2)36(34,35)22-7-4-19(5-8-22)25-20(17-28-10-11-32-14-12-31(3)13-15-32)18-33(29-25)24-9-6-21(26)16-23(24)27/h4-9,16,18,28H,10-15,17H2,1-3H3
• InChIKey: XQBVUYBGDWZFCM-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 72546534) is 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1.

What is the InChIKey of 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is XQBVUYBGDWZFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O2S/c1-30(2)36(34,35)22-7-4-19(5-8-22)25-20(17-28-10-11-32-14-12-31(3)13-15-32)18-33(29-25)24-9-6-21(26)16-23(24)27/h4-9,16,18,28H,10-15,17H2,1-3H3.

What are the key properties of 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 518.63 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 72546534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).