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

C30H24BrCl4N3O5S — CID 124596870

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

N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 124596870) has the molecular formula C30H24BrCl4N3O5S and a molecular weight of 760.32 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 124596870
• Molecular Formula: C30H24BrCl4N3O5S
• Molecular Weight: 760.32 g/mol
• Exact Mass: 756.94
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: COc1cc(/C=N\NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H24BrCl4N3O5S/c1-18-3-7-25(8-4-18)44(40,41)38(24-12-22(33)11-23(34)13-24)16-29(39)37-36-15-19-9-26(31)30(28(10-19)42-2)43-17-20-5-6-21(32)14-27(20)35/h3-15H,16-17H2,1-2H3,(H,37,39)/b36-15-
• InChIKey: KRJPEHMLKGMBRF-QEQQSIKZSA-N
• XLogP: 8.30
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.32
LogP ≤ 5	8.30
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-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 124596870) is N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1cc(/C=N\NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is KRJPEHMLKGMBRF-QEQQSIKZSA-N. The full InChI is InChI=1S/C30H24BrCl4N3O5S/c1-18-3-7-25(8-4-18)44(40,41)38(24-12-22(33)11-23(34)13-24)16-29(39)37-36-15-19-9-26(31)30(28(10-19)42-2)43-17-20-5-6-21(32)14-27(20)35/h3-15H,16-17H2,1-2H3,(H,37,39)/b36-15-.

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

N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 760.32 g/mol, XLogP of 8.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 124596870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).