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

C30H25BrCl3N3O5S — CID 126192171

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

N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 126192171) has the molecular formula C30H25BrCl3N3O5S and a molecular weight of 725.88 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 126192171
• Molecular Formula: C30H25BrCl3N3O5S
• Molecular Weight: 725.88 g/mol
• Exact Mass: 722.98
• IUPAC Name: N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: COc1cc(/C=N\NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H25BrCl3N3O5S/c1-19-3-10-24(11-4-19)43(39,40)37(23-8-6-22(32)7-9-23)17-29(38)36-35-16-21-13-25(31)30(28(15-21)41-2)42-18-20-5-12-26(33)27(34)14-20/h3-16H,17-18H2,1-2H3,(H,36,38)/b35-16-
• InChIKey: SNSGGWWWKFVHKE-NKHVPTTDSA-N
• XLogP: 7.65
• 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	725.88
LogP ≤ 5	7.65
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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 126192171) is N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1cc(/C=N\NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is SNSGGWWWKFVHKE-NKHVPTTDSA-N. The full InChI is InChI=1S/C30H25BrCl3N3O5S/c1-19-3-10-24(11-4-19)43(39,40)37(23-8-6-22(32)7-9-23)17-29(38)36-35-16-21-13-25(31)30(28(15-21)41-2)42-18-20-5-12-26(33)27(34)14-20/h3-16H,17-18H2,1-2H3,(H,36,38)/b35-16-.

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

N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 725.88 g/mol, XLogP of 7.65, 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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126192171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).