4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide

C26H34F2N2O7S — CID 142902678

About 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide

4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide (PubChem CID 142902678) has the molecular formula C26H34F2N2O7S and a molecular weight of 556.63 g/mol. Its IUPAC name is 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide.

Molecular Properties

• Compound Name: 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide
• PubChem CID: 142902678
• Molecular Formula: C26H34F2N2O7S
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.21
• IUPAC Name: 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide
• SMILES: CCCCOCCC(C(=O)NOC1CCCCO1)S(=O)(=O)c1ccc(-c2ccc(OCC(F)F)cc2)nc1
• InChI: InChI=1S/C26H34F2N2O7S/c1-2-3-14-34-16-13-23(26(31)30-37-25-6-4-5-15-35-25)38(32,33)21-11-12-22(29-17-21)19-7-9-20(10-8-19)36-18-24(27)28/h7-12,17,23-25H,2-6,13-16,18H2,1H3,(H,30,31)
• InChIKey: BGVBULLACMKCET-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide?

The IUPAC name of 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide (CID 142902678) is 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide.

What is the SMILES notation for 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide?

The canonical SMILES for 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide is CCCCOCCC(C(=O)NOC1CCCCO1)S(=O)(=O)c1ccc(-c2ccc(OCC(F)F)cc2)nc1.

What is the InChIKey of 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide?

The InChIKey is BGVBULLACMKCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O7S/c1-2-3-14-34-16-13-23(26(31)30-37-25-6-4-5-15-35-25)38(32,33)21-11-12-22(29-17-21)19-7-9-20(10-8-19)36-18-24(27)28/h7-12,17,23-25H,2-6,13-16,18H2,1H3,(H,30,31).

What are the key properties of 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide?

4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide has a molecular weight of 556.63 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-2-[[6-[4-(2,2-difluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 142902678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).