N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

C25H27N3O7S2 — CID 51345114

About N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide

N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 51345114) has the molecular formula C25H27N3O7S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
• PubChem CID: 51345114
• Molecular Formula: C25H27N3O7S2
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C25H27N3O7S2/c1-34-20-12-13-21(23(16-20)35-2)27(37(32,33)24-11-7-6-10-22(24)28(30)31)17-25(29)26-14-15-36-18-19-8-4-3-5-9-19/h3-13,16H,14-15,17-18H2,1-2H3,(H,26,29)
• InChIKey: OKQDMPZLJRPCLH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.86
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-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

The IUPAC name of N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 51345114) is N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.

What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

The InChIKey is OKQDMPZLJRPCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S2/c1-34-20-12-13-21(23(16-20)35-2)27(37(32,33)24-11-7-6-10-22(24)28(30)31)17-25(29)26-14-15-36-18-19-8-4-3-5-9-19/h3-13,16H,14-15,17-18H2,1-2H3,(H,26,29).

What are the key properties of N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide?

N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 545.64 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 51345114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).