2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide

C24H25FN6O3S2 — CID 58752083

About 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide

2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide (PubChem CID 58752083) has the molecular formula C24H25FN6O3S2 and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide
• PubChem CID: 58752083
• Molecular Formula: C24H25FN6O3S2
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.14
• IUPAC Name: 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2ccccc2F)Nc2cccc1c2
• InChI: InChI=1S/C24H25FN6O3S2/c25-21-11-1-2-12-22(21)36(33,34)29-14-4-3-8-18-17-28-24-30-19-9-7-10-20(16-19)35(26,32)15-6-5-13-27-23(18)31-24/h1-2,7,9-12,16-17,26,29H,4-6,13-15H2,(H2,27,28,30,31)
• InChIKey: UFDLNMJNMRQILL-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 136.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide?

The IUPAC name of 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide (CID 58752083) is 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide.

What is the SMILES notation for 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide?

The canonical SMILES for 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide is [H]N=S1(=O)CCCCNc2nc(ncc2C#CCCNS(=O)(=O)c2ccccc2F)Nc2cccc1c2.

What is the InChIKey of 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide?

The InChIKey is UFDLNMJNMRQILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S2/c25-21-11-1-2-12-22(21)36(33,34)29-14-4-3-8-18-17-28-24-30-19-9-7-10-20(16-19)35(26,32)15-6-5-13-27-23(18)31-24/h1-2,7,9-12,16-17,26,29H,4-6,13-15H2,(H2,27,28,30,31).

What are the key properties of 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide?

2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide has a molecular weight of 528.64 g/mol, XLogP of 3.69, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]benzenesulfonamide is sourced from PubChem (CID 58752083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).