2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C28H22Cl2IN3O4S — CID 126148520

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126148520) has the molecular formula C28H22Cl2IN3O4S and a molecular weight of 694.38 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126148520
• Molecular Formula: C28H22Cl2IN3O4S
• Molecular Weight: 694.38 g/mol
• Exact Mass: 692.98
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C28H22Cl2IN3O4S/c29-26-15-8-21(16-27(26)30)19-38-24-13-6-20(7-14-24)17-32-33-28(35)18-34(23-11-9-22(31)10-12-23)39(36,37)25-4-2-1-3-5-25/h1-17H,18-19H2,(H,33,35)/b32-17-
• InChIKey: WZCWPPCRQYWYGE-KYHGBAKBSA-N
• XLogP: 6.52
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.38
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126148520) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is WZCWPPCRQYWYGE-KYHGBAKBSA-N. The full InChI is InChI=1S/C28H22Cl2IN3O4S/c29-26-15-8-21(16-27(26)30)19-38-24-13-6-20(7-14-24)17-32-33-28(35)18-34(23-11-9-22(31)10-12-23)39(36,37)25-4-2-1-3-5-25/h1-17H,18-19H2,(H,33,35)/b32-17-.

What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 694.38 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126148520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).