N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide

C26H27BrClN3O5S — CID 6302902

About N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 6302902) has the molecular formula C26H27BrClN3O5S and a molecular weight of 608.94 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
• PubChem CID: 6302902
• Molecular Formula: C26H27BrClN3O5S
• Molecular Weight: 608.94 g/mol
• Exact Mass: 607.05
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
• SMILES: COc1cc(/C=N\NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H27BrClN3O5S/c1-17-9-10-23(18(2)11-17)31(37(4,33)34)15-25(32)30-29-14-19-12-21(27)26(24(13-19)35-3)36-16-20-7-5-6-8-22(20)28/h5-14H,15-16H2,1-4H3,(H,30,32)/b29-14-
• InChIKey: KXYKOEPHDVTRQD-NUJZUDFISA-N
• XLogP: 5.22
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.94
LogP ≤ 5	5.22
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-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide (CID 6302902) is N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide is COc1cc(/C=N\NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?

The InChIKey is KXYKOEPHDVTRQD-NUJZUDFISA-N. The full InChI is InChI=1S/C26H27BrClN3O5S/c1-17-9-10-23(18(2)11-17)31(37(4,33)34)15-25(32)30-29-14-19-12-21(27)26(24(13-19)35-3)36-16-20-7-5-6-8-22(20)28/h5-14H,15-16H2,1-4H3,(H,30,32)/b29-14-.

What are the key properties of N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?

N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 608.94 g/mol, XLogP of 5.22, 10 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-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 6302902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).