2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C34H36N4O9S — CID 126122771

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126122771) has the molecular formula C34H36N4O9S and a molecular weight of 676.75 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126122771
• Molecular Formula: C34H36N4O9S
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.22
• IUPAC Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C34H36N4O9S/c1-23-6-10-25(11-7-23)36-34(40)22-47-26-12-8-24(9-13-26)20-35-37-33(39)21-38(29-18-27(43-2)14-16-30(29)44-3)48(41,42)28-15-17-31(45-4)32(19-28)46-5/h6-20H,21-22H2,1-5H3,(H,36,40)(H,37,39)/b35-20-
• InChIKey: PIUQRZNTFHUEFJ-OJYCWLPVSA-N
• XLogP: 4.39
• TPSA: 154.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126122771) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is COc1ccc(OC)c(N(CC(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is PIUQRZNTFHUEFJ-OJYCWLPVSA-N. The full InChI is InChI=1S/C34H36N4O9S/c1-23-6-10-25(11-7-23)36-34(40)22-47-26-12-8-24(9-13-26)20-35-37-33(39)21-38(29-18-27(43-2)14-16-30(29)44-3)48(41,42)28-15-17-31(45-4)32(19-28)46-5/h6-20H,21-22H2,1-5H3,(H,36,40)(H,37,39)/b35-20-.

What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 676.75 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126122771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).