5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C17H23BrFN5O3S2 — CID 152889703

About 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 152889703) has the molecular formula C17H23BrFN5O3S2 and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 152889703
• Molecular Formula: C17H23BrFN5O3S2
• Molecular Weight: 508.44 g/mol
• Exact Mass: 507.04
• IUPAC Name: 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1ncns1)c1cc(Br)c(NCCCCCCC2(O)CNC2)cc1F
• InChI: InChI=1S/C17H23BrFN5O3S2/c18-12-7-15(29(26,27)24-16-22-11-23-28-16)13(19)8-14(12)21-6-4-2-1-3-5-17(25)9-20-10-17/h7-8,11,20-21,25H,1-6,9-10H2,(H,22,23,24)
• InChIKey: UDFATUUCSHQEAO-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.44
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 152889703) is 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(Br)c(NCCCCCCC2(O)CNC2)cc1F.

What is the InChIKey of 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is UDFATUUCSHQEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN5O3S2/c18-12-7-15(29(26,27)24-16-22-11-23-28-16)13(19)8-14(12)21-6-4-2-1-3-5-17(25)9-20-10-17/h7-8,11,20-21,25H,1-6,9-10H2,(H,22,23,24).

What are the key properties of 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 508.44 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 152889703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).