4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C30H25FN2O6S — CID 20611358

About 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 20611358) has the molecular formula C30H25FN2O6S and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
• PubChem CID: 20611358
• Molecular Formula: C30H25FN2O6S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.14
• IUPAC Name: 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(-c2oc(C#CCc3cc(F)cc([C@]45CO[C@@H](C[C@@H](O)C4)O5)c3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C30H25FN2O6S/c31-23-14-19(13-22(15-23)30-17-24(34)16-27(39-30)37-18-30)5-4-8-26-33-28(20-6-2-1-3-7-20)29(38-26)21-9-11-25(12-10-21)40(32,35)36/h1-3,6-7,9-15,24,27,34H,5,16-18H2,(H2,32,35,36)/t24-,27-,30-/m1/s1
• InChIKey: PLWWESQTBFQFOG-UCVANPEUSA-N
• XLogP: 4.11
• TPSA: 124.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

The IUPAC name of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 20611358) is 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

The canonical SMILES for 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc(C#CCc3cc(F)cc([C@]45CO[C@@H](C[C@@H](O)C4)O5)c3)nc2-c2ccccc2)cc1.

What is the InChIKey of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

The InChIKey is PLWWESQTBFQFOG-UCVANPEUSA-N. The full InChI is InChI=1S/C30H25FN2O6S/c31-23-14-19(13-22(15-23)30-17-24(34)16-27(39-30)37-18-30)5-4-8-26-33-28(20-6-2-1-3-7-20)29(38-26)21-9-11-25(12-10-21)40(32,35)36/h1-3,6-7,9-15,24,27,34H,5,16-18H2,(H2,32,35,36)/t24-,27-,30-/m1/s1.

What are the key properties of 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 560.60 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[3-fluoro-5-[(1S,3S,5R)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]phenyl]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 20611358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).