2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C32H31FN4O7S — CID 3943872

About 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 3943872) has the molecular formula C32H31FN4O7S and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 3943872
• Molecular Formula: C32H31FN4O7S
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.19
• IUPAC Name: 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C32H31FN4O7S/c1-22-4-15-28(16-5-22)45(40,41)37(26-12-17-29(42-2)30(18-26)43-3)20-31(38)36-34-19-23-6-13-27(14-7-23)44-21-32(39)35-25-10-8-24(33)9-11-25/h4-19H,20-21H2,1-3H3,(H,35,39)(H,36,38)
• InChIKey: OKMBYXUNPFFNHF-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 3943872) is 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is COc1ccc(N(CC(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is OKMBYXUNPFFNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O7S/c1-22-4-15-28(16-5-22)45(40,41)37(26-12-17-29(42-2)30(18-26)43-3)20-31(38)36-34-19-23-6-13-27(14-7-23)44-21-32(39)35-25-10-8-24(33)9-11-25/h4-19H,20-21H2,1-3H3,(H,35,39)(H,36,38).

What are the key properties of 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 634.69 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3943872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).