4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C29H33NO6S — CID 20620448

About 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620448) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• PubChem CID: 20620448
• Molecular Formula: C29H33NO6S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• SMILES: Cc1cc(C)cc(-c2cccc(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)c2)c1
• InChI: InChI=1S/C29H33NO6S/c1-21-17-22(2)19-25(18-21)24-7-3-5-23(20-24)6-4-14-36-26-8-10-27(11-9-26)37(33,34)29(28(31)30-32)12-15-35-16-13-29/h3,5,7-11,17-20,32H,4,6,12-16H2,1-2H3,(H,30,31)
• InChIKey: ZWHCJGOQQFMUGR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The IUPAC name of 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620448) is 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

What is the SMILES notation for 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The canonical SMILES for 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is Cc1cc(C)cc(-c2cccc(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)c2)c1.

What is the InChIKey of 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The InChIKey is ZWHCJGOQQFMUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-21-17-22(2)19-25(18-21)24-7-3-5-23(20-24)6-4-14-36-26-8-10-27(11-9-26)37(33,34)29(28(31)30-32)12-15-35-16-13-29/h3,5,7-11,17-20,32H,4,6,12-16H2,1-2H3,(H,30,31).

What are the key properties of 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 523.65 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).