4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C25H32N2O7S — CID 46891358

About 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 46891358) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• PubChem CID: 46891358
• Molecular Formula: C25H32N2O7S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.19
• IUPAC Name: 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• SMILES: COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(OC)c1
• InChI: InChI=1S/C25H32N2O7S/c1-32-20-5-8-22(23(17-20)33-2)18-9-13-27(14-10-18)19-3-6-21(7-4-19)35(30,31)25(24(28)26-29)11-15-34-16-12-25/h3-8,17-18,29H,9-16H2,1-2H3,(H,26,28)
• InChIKey: JOMDWNBZLUPPTA-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The IUPAC name of 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 46891358) is 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

What is the SMILES notation for 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The canonical SMILES for 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(OC)c1.

What is the InChIKey of 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The InChIKey is JOMDWNBZLUPPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-32-20-5-8-22(23(17-20)33-2)18-9-13-27(14-10-18)19-3-6-21(7-4-19)35(30,31)25(24(28)26-29)11-15-34-16-12-25/h3-8,17-18,29H,9-16H2,1-2H3,(H,26,28).

What are the key properties of 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 46891358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).