N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate

C25H26F3N5O5S2 — CID 87331814

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331814) has the molecular formula C25H26F3N5O5S2 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate
• PubChem CID: 87331814
• Molecular Formula: C25H26F3N5O5S2
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.13
• IUPAC Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate
• SMILES: CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc2nsnc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H25N5O3S2.C2HF3O2/c1-16(29)8-4-2-7-11-20(23-24-15-22(25-23)17-9-5-3-6-10-17)28-33(30,31)18-12-13-19-21(14-18)27-32-26-19;3-2(4,5)1(6)7/h3,5-6,9-10,12-15,20,28H,2,4,7-8,11H2,1H3,(H,24,25);(H,6,7)/t20-;/m0./s1
• InChIKey: NDHNDPNCPTYBMU-BDQAORGHSA-N
• XLogP: 2.15
• TPSA: 158.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate (CID 87331814) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc2nsnc2c1)C1=NC=C(c2ccccc2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate?

The InChIKey is NDHNDPNCPTYBMU-BDQAORGHSA-N. The full InChI is InChI=1S/C23H25N5O3S2.C2HF3O2/c1-16(29)8-4-2-7-11-20(23-24-15-22(25-23)17-9-5-3-6-10-17)28-33(30,31)18-12-13-19-21(14-18)27-32-26-19;3-2(4,5)1(6)7/h3,5-6,9-10,12-15,20,28H,2,4,7-8,11H2,1H3,(H,24,25);(H,6,7)/t20-;/m0./s1.

What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate?

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate has a molecular weight of 597.64 g/mol, XLogP of 2.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-2,1,3-benzothiadiazole-5-sulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).