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

C25H26ClN3O7S2 — CID 51345118

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

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 51345118) has the molecular formula C25H26ClN3O7S2 and a molecular weight of 580.08 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
• PubChem CID: 51345118
• Molecular Formula: C25H26ClN3O7S2
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.09
• IUPAC Name: N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C25H26ClN3O7S2/c1-35-20-11-12-21(23(15-20)36-2)28(38(33,34)24-6-4-3-5-22(24)29(31)32)16-25(30)27-13-14-37-17-18-7-9-19(26)10-8-18/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,30)
• InChIKey: PNGITTIAHSHICI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	4.51
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-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 51345118) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

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

The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.

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

The InChIKey is PNGITTIAHSHICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O7S2/c1-35-20-11-12-21(23(15-20)36-2)28(38(33,34)24-6-4-3-5-22(24)29(31)32)16-25(30)27-13-14-37-17-18-7-9-19(26)10-8-18/h3-12,15H,13-14,16-17H2,1-2H3,(H,27,30).

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

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 580.08 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 51345118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).