[4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C32H31N3O9S — CID 126145030

About [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126145030) has the molecular formula C32H31N3O9S and a molecular weight of 633.68 g/mol. Its IUPAC name is [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 126145030
• Molecular Formula: C32H31N3O9S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.18
• IUPAC Name: [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(OC(=O)c3ccccc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C32H31N3O9S/c1-40-25-14-16-28(41-2)27(18-25)35(45(38,39)26-15-17-29(42-3)30(19-26)43-4)21-31(36)34-33-20-22-10-12-24(13-11-22)44-32(37)23-8-6-5-7-9-23/h5-20H,21H2,1-4H3,(H,34,36)/b33-20-
• InChIKey: HHVXBNKBQYGGKF-UCMJSZAQSA-N
• XLogP: 4.29
• TPSA: 142.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126145030) is [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

What is the SMILES notation for [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?

The canonical SMILES for [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(OC(=O)c3ccccc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?

The InChIKey is HHVXBNKBQYGGKF-UCMJSZAQSA-N. The full InChI is InChI=1S/C32H31N3O9S/c1-40-25-14-16-28(41-2)27(18-25)35(45(38,39)26-15-17-29(42-3)30(19-26)43-4)21-31(36)34-33-20-22-10-12-24(13-11-22)44-32(37)23-8-6-5-7-9-23/h5-20H,21H2,1-4H3,(H,34,36)/b33-20-.

What are the key properties of [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?

[4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 633.68 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126145030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).