N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide

C30H25Br2Cl2N3O5S — CID 4280994

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 4280994) has the molecular formula C30H25Br2Cl2N3O5S and a molecular weight of 770.33 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 4280994
• Molecular Formula: C30H25Br2Cl2N3O5S
• Molecular Weight: 770.33 g/mol
• Exact Mass: 766.93
• IUPAC Name: N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: COc1cc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H25Br2Cl2N3O5S/c1-19-3-11-25(12-4-19)43(39,40)37(24-9-6-22(31)7-10-24)17-29(38)36-35-16-20-13-26(32)30(28(14-20)41-2)42-18-21-5-8-23(33)15-27(21)34/h3-16H,17-18H2,1-2H3,(H,36,38)
• InChIKey: NKVVOKGXCCXBIA-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.33
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 4280994) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1cc(C=NNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is NKVVOKGXCCXBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Br2Cl2N3O5S/c1-19-3-11-25(12-4-19)43(39,40)37(24-9-6-22(31)7-10-24)17-29(38)36-35-16-20-13-26(32)30(28(14-20)41-2)42-18-21-5-8-23(33)15-27(21)34/h3-16H,17-18H2,1-2H3,(H,36,38).

What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 770.33 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 4280994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).