N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide

C23H26ClN3O6S — CID 87598589

About N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide

N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide (PubChem CID 87598589) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide
• PubChem CID: 87598589
• Molecular Formula: C23H26ClN3O6S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.12
• IUPAC Name: N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](CCCCNC(=O)c2ccc(Cl)cc2)C(=O)NO)cc1
• InChI: InChI=1S/C23H26ClN3O6S/c1-2-3-16-33-19-11-13-20(14-12-19)34(31,32)27-21(23(29)26-30)6-4-5-15-25-22(28)17-7-9-18(24)10-8-17/h7-14,21,27,30H,4-6,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1
• InChIKey: DWZMPLDZRFSIBE-OAQYLSRUSA-N
• XLogP: 2.49
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide?

The IUPAC name of N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide (CID 87598589) is N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide.

What is the SMILES notation for N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide?

The canonical SMILES for N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide is CC#CCOc1ccc(S(=O)(=O)N[C@H](CCCCNC(=O)c2ccc(Cl)cc2)C(=O)NO)cc1.

What is the InChIKey of N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide?

The InChIKey is DWZMPLDZRFSIBE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-2-3-16-33-19-11-13-20(14-12-19)34(31,32)27-21(23(29)26-30)6-4-5-15-25-22(28)17-7-9-18(24)10-8-17/h7-14,21,27,30H,4-6,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m1/s1.

What are the key properties of N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide?

N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide has a molecular weight of 508.00 g/mol, XLogP of 2.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide is sourced from PubChem (CID 87598589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).