2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide

C17H8F16N2O3S2 — CID 4586517

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide (PubChem CID 4586517) has the molecular formula C17H8F16N2O3S2 and a molecular weight of 656.36 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide
• PubChem CID: 4586517
• Molecular Formula: C17H8F16N2O3S2
• Molecular Weight: 656.36 g/mol
• Exact Mass: 655.97
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide
• SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc2c1
• InChI: InChI=1S/C17H8F16N2O3S2/c1-40(37,38)5-2-3-6-7(4-5)39-10(34-6)35-9(36)12(22,23)14(26,27)16(30,31)17(32,33)15(28,29)13(24,25)11(20,21)8(18)19/h2-4,8H,1H3,(H,34,35,36)
• InChIKey: KEPPLAKPIKVRCC-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.36
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide (CID 4586517) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide is CS(=O)(=O)c1ccc2nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc2c1.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide?

The InChIKey is KEPPLAKPIKVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F16N2O3S2/c1-40(37,38)5-2-3-6-7(4-5)39-10(34-6)35-9(36)12(22,23)14(26,27)16(30,31)17(32,33)15(28,29)13(24,25)11(20,21)8(18)19/h2-4,8H,1H3,(H,34,35,36).

What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide?

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide has a molecular weight of 656.36 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)nonanamide is sourced from PubChem (CID 4586517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).