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

C23H23F3N4O3S2 — CID 58209753

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

N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide (PubChem CID 58209753) has the molecular formula C23H23F3N4O3S2 and a molecular weight of 524.59 g/mol. Its IUPAC name is N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide
• PubChem CID: 58209753
• Molecular Formula: C23H23F3N4O3S2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.12
• IUPAC Name: N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide
• SMILES: C/C(=N\CC(=S)Cc1cccc(NS(C)(=O)=O)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
• InChI: InChI=1S/C23H23F3N4O3S2/c1-14(27-13-19(34)12-15-5-4-6-18(11-15)29-35(3,32)33)20-22(31)21(30(2)28-20)16-7-9-17(10-8-16)23(24,25)26/h4-11,29,31H,12-13H2,1-3H3/b27-14+
• InChIKey: IXZUMEBJFGIWHK-MZJWZYIUSA-N
• XLogP: 4.60
• TPSA: 96.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.60
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 N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide (CID 58209753) is N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide is C/C(=N\CC(=S)Cc1cccc(NS(C)(=O)=O)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.

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

The InChIKey is IXZUMEBJFGIWHK-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H23F3N4O3S2/c1-14(27-13-19(34)12-15-5-4-6-18(11-15)29-35(3,32)33)20-22(31)21(30(2)28-20)16-7-9-17(10-8-16)23(24,25)26/h4-11,29,31H,12-13H2,1-3H3/b27-14+.

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

N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide has a molecular weight of 524.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58209753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).