4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C25H33N3O7S — CID 22484408

About 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 22484408) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• PubChem CID: 22484408
• Molecular Formula: C25H33N3O7S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.20
• IUPAC Name: 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
• SMILES: CN(C)c1ccc(NC(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
• InChI: InChI=1S/C25H33N3O7S/c1-28(2)20-8-6-19(7-9-20)26-23(29)5-3-4-16-35-21-10-12-22(13-11-21)36(32,33)25(24(30)27-31)14-17-34-18-15-25/h6-13,31H,3-5,14-18H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: WNBNYVCTXXPOJB-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The IUPAC name of 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 22484408) is 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

What is the SMILES notation for 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The canonical SMILES for 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CN(C)c1ccc(NC(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.

What is the InChIKey of 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

The InChIKey is WNBNYVCTXXPOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-28(2)20-8-6-19(7-9-20)26-23(29)5-3-4-16-35-21-10-12-22(13-11-21)36(32,33)25(24(30)27-31)14-17-34-18-15-25/h6-13,31H,3-5,14-18H2,1-2H3,(H,26,29)(H,27,30).

What are the key properties of 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?

4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-(dimethylamino)anilino]-5-oxopentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 22484408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).