4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

C37H33FN2O6S — CID 12986135

About 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide

4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12986135) has the molecular formula C37H33FN2O6S and a molecular weight of 652.74 g/mol. Its IUPAC name is 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
• PubChem CID: 12986135
• Molecular Formula: C37H33FN2O6S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.20
• IUPAC Name: 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
• SMILES: COC1(c2cc(F)cc(OCC#Cc3ccc(Cc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)cc3)c2)CCOCC1
• InChI: InChI=1S/C37H33FN2O6S/c1-43-37(17-20-44-21-18-37)30-23-31(38)25-32(24-30)45-19-5-6-26-9-11-27(12-10-26)22-34-40-35(28-7-3-2-4-8-28)36(46-34)29-13-15-33(16-14-29)47(39,41)42/h2-4,7-16,23-25H,17-22H2,1H3,(H2,39,41,42)
• InChIKey: BTSPKBGEYVFBSU-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 113.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
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-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

The IUPAC name of 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 12986135) is 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

The canonical SMILES for 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cc(F)cc(OCC#Cc3ccc(Cc4nc(-c5ccccc5)c(-c5ccc(S(N)(=O)=O)cc5)o4)cc3)c2)CCOCC1.

What is the InChIKey of 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

The InChIKey is BTSPKBGEYVFBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN2O6S/c1-43-37(17-20-44-21-18-37)30-23-31(38)25-32(24-30)45-19-5-6-26-9-11-27(12-10-26)22-34-40-35(28-7-3-2-4-8-28)36(46-34)29-13-15-33(16-14-29)47(39,41)42/h2-4,7-16,23-25H,17-22H2,1H3,(H2,39,41,42).

What are the key properties of 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?

4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 652.74 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[3-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12986135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).