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

C22H21F3N4O3S2 — CID 58209734

IUPAC4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
SMILESC/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=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+
InChIKeyBQZMCQWZXLPJGI-UVHMKAGCSA-N
MW510.56 g/mol
LogP3.88
Rot. Bonds7

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 Name4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
PubChem CID58209734
Molecular FormulaC22H21F3N4O3S2
Molecular Weight510.56 g/mol
Exact Mass510.10
IUPAC Name4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
SMILESC/C(=N\CC(=S)Cc1ccc(S(N)(=O)=O)cc1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=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+
InChIKeyBQZMCQWZXLPJGI-UVHMKAGCSA-N
XLogP3.88
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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).