N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide

C25H28F5N3O6S — CID 58623161

About N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide

N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 58623161) has the molecular formula C25H28F5N3O6S and a molecular weight of 593.57 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

• Compound Name: N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
• PubChem CID: 58623161
• Molecular Formula: C25H28F5N3O6S
• Molecular Weight: 593.57 g/mol
• Exact Mass: 593.16
• IUPAC Name: N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
• SMILES: O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1
• InChI: InChI=1S/C25H28F5N3O6S/c26-24(27,25(28,29)30)9-8-18-15-32-20(16-31-18)17-4-6-19(7-5-17)40(35,36)23(10-13-37-14-11-23)22(34)33-39-21-3-1-2-12-38-21/h4-7,15-16,21H,1-3,8-14H2,(H,33,34)
• InChIKey: YDJLIVXXBHWFDL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?

The IUPAC name of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide (CID 58623161) is N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide.

What is the SMILES notation for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?

The canonical SMILES for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3cnc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCOCC1.

What is the InChIKey of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?

The InChIKey is YDJLIVXXBHWFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O6S/c26-24(27,25(28,29)30)9-8-18-15-32-20(16-31-18)17-4-6-19(7-5-17)40(35,36)23(10-13-37-14-11-23)22(34)33-39-21-3-1-2-12-38-21/h4-7,15-16,21H,1-3,8-14H2,(H,33,34).

What are the key properties of N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide?

N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 593.57 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 58623161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).