2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C25H27BrN2O3S2 — CID 43892379

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43892379) has the molecular formula C25H27BrN2O3S2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
• PubChem CID: 43892379
• Molecular Formula: C25H27BrN2O3S2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 546.06
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
• SMILES: Cc1cccc(CSCCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C25H27BrN2O3S2/c1-20-7-5-8-21(17-20)19-32-16-6-15-27-25(29)18-28(23-13-11-22(26)12-14-23)33(30,31)24-9-3-2-4-10-24/h2-5,7-14,17H,6,15-16,18-19H2,1H3,(H,27,29)
• InChIKey: GXOFYHFEOPJDGH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	5.39
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)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 43892379) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1cccc(CSCCCNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

The InChIKey is GXOFYHFEOPJDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3S2/c1-20-7-5-8-21(17-20)19-32-16-6-15-27-25(29)18-28(23-13-11-22(26)12-14-23)33(30,31)24-9-3-2-4-10-24/h2-5,7-14,17H,6,15-16,18-19H2,1H3,(H,27,29).

What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 547.54 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43892379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).