2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C26H29FN2O3S2 — CID 30176220

About 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30176220) has the molecular formula C26H29FN2O3S2 and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
• PubChem CID: 30176220
• Molecular Formula: C26H29FN2O3S2
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
• SMILES: Cc1cc(C)cc(N(CC(=O)NCCCSCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C26H29FN2O3S2/c1-20-15-21(2)17-24(16-20)29(34(31,32)25-7-4-3-5-8-25)18-26(30)28-13-6-14-33-19-22-9-11-23(27)12-10-22/h3-5,7-12,15-17H,6,13-14,18-19H2,1-2H3,(H,28,30)
• InChIKey: DYQWAXPHISVIBJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 30176220) is 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is Cc1cc(C)cc(N(CC(=O)NCCCSCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

The InChIKey is DYQWAXPHISVIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S2/c1-20-15-21(2)17-24(16-20)29(34(31,32)25-7-4-3-5-8-25)18-26(30)28-13-6-14-33-19-22-9-11-23(27)12-10-22/h3-5,7-12,15-17H,6,13-14,18-19H2,1-2H3,(H,28,30).

What are the key properties of 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?

2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 500.66 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30176220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).