3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide

C25H28Br6N2O8S2 — CID 164778871

About 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide

3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide (PubChem CID 164778871) has the molecular formula C25H28Br6N2O8S2 and a molecular weight of 1028.06 g/mol. Its IUPAC name is 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide.

Molecular Properties

• Compound Name: 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide
• PubChem CID: 164778871
• Molecular Formula: C25H28Br6N2O8S2
• Molecular Weight: 1028.06 g/mol
• Exact Mass: 1021.64
• IUPAC Name: 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide
• SMILES: O=C(NCCCOCCCOCCCNC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1
• InChI: InChI=1S/C25H28Br6N2O8S2/c26-24(27,28)42(36,37)20-8-1-6-18(16-20)22(34)32-10-3-12-40-14-5-15-41-13-4-11-33-23(35)19-7-2-9-21(17-19)43(38,39)25(29,30)31/h1-2,6-9,16-17H,3-5,10-15H2,(H,32,34)(H,33,35)
• InChIKey: CRBGKCHYHMASNF-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 144.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.06
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide?

The IUPAC name of 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide (CID 164778871) is 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide.

What is the SMILES notation for 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide?

The canonical SMILES for 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide is O=C(NCCCOCCCOCCCNC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1.

What is the InChIKey of 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide?

The InChIKey is CRBGKCHYHMASNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br6N2O8S2/c26-24(27,28)42(36,37)20-8-1-6-18(16-20)22(34)32-10-3-12-40-14-5-15-41-13-4-11-33-23(35)19-7-2-9-21(17-19)43(38,39)25(29,30)31/h1-2,6-9,16-17H,3-5,10-15H2,(H,32,34)(H,33,35).

What are the key properties of 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide?

3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide has a molecular weight of 1028.06 g/mol, XLogP of 6.19, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(tribromomethylsulfonyl)-N-[3-[3-[3-[[3-(tribromomethylsulfonyl)benzoyl]amino]propoxy]propoxy]propyl]benzamide is sourced from PubChem (CID 164778871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).