3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide

C23H13Br2F7N2O2S — CID 87336381

About 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide

3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide (PubChem CID 87336381) has the molecular formula C23H13Br2F7N2O2S and a molecular weight of 674.23 g/mol. Its IUPAC name is 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
• PubChem CID: 87336381
• Molecular Formula: C23H13Br2F7N2O2S
• Molecular Weight: 674.23 g/mol
• Exact Mass: 671.90
• IUPAC Name: 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
• SMILES: O=C(Nc1cccc(C(=O)Nc2c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)F)cc2Br)c1)c1ccccc1
• InChI: InChI=1S/C23H13Br2F7N2O2S/c24-16-10-15(37-23(31,32)21(26,27)22(28,29)30)11-17(25)18(16)34-20(36)13-7-4-8-14(9-13)33-19(35)12-5-2-1-3-6-12/h1-11H,(H,33,35)(H,34,36)
• InChIKey: CWJGYPQIPKSOEC-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.23
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?

The IUPAC name of 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide (CID 87336381) is 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide.

What is the SMILES notation for 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?

The canonical SMILES for 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide is O=C(Nc1cccc(C(=O)Nc2c(Br)cc(SC(F)(F)C(F)(F)C(F)(F)F)cc2Br)c1)c1ccccc1.

What is the InChIKey of 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?

The InChIKey is CWJGYPQIPKSOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2F7N2O2S/c24-16-10-15(37-23(31,32)21(26,27)22(28,29)30)11-17(25)18(16)34-20(36)13-7-4-8-14(9-13)33-19(35)12-5-2-1-3-6-12/h1-11H,(H,33,35)(H,34,36).

What are the key properties of 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?

3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide has a molecular weight of 674.23 g/mol, XLogP of 8.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 87336381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).