N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

C25H25Cl2N3O7S2 — CID 126035578

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 126035578) has the molecular formula C25H25Cl2N3O7S2 and a molecular weight of 614.53 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
• PubChem CID: 126035578
• Molecular Formula: C25H25Cl2N3O7S2
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.05
• IUPAC Name: N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C25H25Cl2N3O7S2/c1-36-17-10-11-21(23(14-17)37-2)29(39(34,35)24-9-4-3-8-22(24)30(32)33)15-25(31)28-12-13-38-16-18-19(26)6-5-7-20(18)27/h3-11,14H,12-13,15-16H2,1-2H3,(H,28,31)
• InChIKey: XXZQOFWGVOAUIE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 126035578) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.

What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

The InChIKey is XXZQOFWGVOAUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O7S2/c1-36-17-10-11-21(23(14-17)37-2)29(39(34,35)24-9-4-3-8-22(24)30(32)33)15-25(31)28-12-13-38-16-18-19(26)6-5-7-20(18)27/h3-11,14H,12-13,15-16H2,1-2H3,(H,28,31).

What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 614.53 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126035578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).