4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide

C25H23ClN4O4S — CID 1002919

About 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide

4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 1002919) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
• PubChem CID: 1002919
• Molecular Formula: C25H23ClN4O4S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.11
• IUPAC Name: 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
• SMILES: COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
• InChI: InChI=1S/C25H23ClN4O4S/c1-16-6-4-5-7-22(16)29-35(32,33)20-12-13-23(24(14-20)34-3)27-15-21-17(2)28-30(25(21)31)19-10-8-18(26)9-11-19/h4-15,28-29H,1-3H3/b27-15+
• InChIKey: PMCVVBYQUAXGHN-JFLMPSFJSA-N
• XLogP: 5.00
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide (CID 1002919) is 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide.

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

The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1/N=C/c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O.

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

The InChIKey is PMCVVBYQUAXGHN-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-16-6-4-5-7-22(16)29-35(32,33)20-12-13-23(24(14-20)34-3)27-15-21-17(2)28-30(25(21)31)19-10-8-18(26)9-11-19/h4-15,28-29H,1-3H3/b27-15+.

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

4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 511.00 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1002919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).