4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C27H27F3N4O4S — CID 59987960

About 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 59987960) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• PubChem CID: 59987960
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• SMILES: CNC(C)Cc1ccc(OCOc2c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C27H27F3N4O4S/c1-18(32-2)16-19-8-12-22(13-9-19)37-17-38-25-24(20-6-4-3-5-7-20)34(33-26(25)27(28,29)30)21-10-14-23(15-11-21)39(31,35)36/h3-15,18,32H,16-17H2,1-2H3,(H2,31,35,36)
• InChIKey: VKWOMIVGSXZSRE-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The IUPAC name of 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 59987960) is 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CNC(C)Cc1ccc(OCOc2c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1.

What is the InChIKey of 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The InChIKey is VKWOMIVGSXZSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-18(32-2)16-19-8-12-22(13-9-19)37-17-38-25-24(20-6-4-3-5-7-20)34(33-26(25)27(28,29)30)21-10-14-23(15-11-21)39(31,35)36/h3-15,18,32H,16-17H2,1-2H3,(H2,31,35,36).

What are the key properties of 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 560.60 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59987960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).