N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

C25H23BrN4O3S — CID 4091942

About N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide

N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 4091942) has the molecular formula C25H23BrN4O3S and a molecular weight of 539.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• PubChem CID: 4091942
• Molecular Formula: C25H23BrN4O3S
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.07
• IUPAC Name: N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
• SMILES: Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)c2=O)cc1C
• InChI: InChI=1S/C25H23BrN4O3S/c1-16-4-11-22(14-17(16)2)30-25(31)24(18(3)28-30)15-27-20-9-12-23(13-10-20)34(32,33)29-21-7-5-19(26)6-8-21/h4-15,28-29H,1-3H3/b27-15+
• InChIKey: RFHQEHZYIVLKDP-JFLMPSFJSA-N
• XLogP: 5.40
• TPSA: 96.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

The IUPAC name of N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 4091942) is N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide.

What is the SMILES notation for N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

The canonical SMILES for N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3)c2=O)cc1C.

What is the InChIKey of N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

The InChIKey is RFHQEHZYIVLKDP-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H23BrN4O3S/c1-16-4-11-22(14-17(16)2)30-25(31)24(18(3)28-30)15-27-20-9-12-23(13-10-20)34(32,33)29-21-7-5-19(26)6-8-21/h4-15,28-29H,1-3H3/b27-15+.

What are the key properties of N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide?

N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 539.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 4091942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).