4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide

C22H21F3N4O3S2 — CID 58209734

About 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide

4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (PubChem CID 58209734) has the molecular formula C22H21F3N4O3S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
• PubChem CID: 58209734
• Molecular Formula: C22H21F3N4O3S2
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.10
• IUPAC Name: 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
• SMILES: C/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
• InChI: InChI=1S/C22H21F3N4O3S2/c1-13(27-12-17(33)11-14-3-9-18(10-4-14)34(26,31)32)19-21(30)20(29(2)28-19)15-5-7-16(8-6-15)22(23,24)25/h3-10,30H,11-12H2,1-2H3,(H2,26,31,32)/b27-13+
• InChIKey: BQZMCQWZXLPJGI-UVHMKAGCSA-N
• XLogP: 3.88
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?

The IUPAC name of 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide (CID 58209734) is 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?

The canonical SMILES for 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is C/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.

What is the InChIKey of 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?

The InChIKey is BQZMCQWZXLPJGI-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H21F3N4O3S2/c1-13(27-12-17(33)11-14-3-9-18(10-4-14)34(26,31)32)19-21(30)20(29(2)28-19)15-5-7-16(8-6-15)22(23,24)25/h3-10,30H,11-12H2,1-2H3,(H2,26,31,32)/b27-13+.

What are the key properties of 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide?

4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide has a molecular weight of 510.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide is sourced from PubChem (CID 58209734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).