N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide

C31H34N2O5S — CID 10165989

About N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide

N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide (PubChem CID 10165989) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide
• PubChem CID: 10165989
• Molecular Formula: C31H34N2O5S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide
• SMILES: CC#CCOc1ccc(S(=O)C(CCCCNC(=O)c2ccccc2CCc2ccccc2)C(=O)NO)cc1
• InChI: InChI=1S/C31H34N2O5S/c1-2-3-23-38-26-18-20-27(21-19-26)39(37)29(31(35)33-36)15-9-10-22-32-30(34)28-14-8-7-13-25(28)17-16-24-11-5-4-6-12-24/h4-8,11-14,18-21,29,36H,9-10,15-17,22-23H2,1H3,(H,32,34)(H,33,35)
• InChIKey: HYLFDNGCOWLWAO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide?

The IUPAC name of N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide (CID 10165989) is N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide.

What is the SMILES notation for N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide?

The canonical SMILES for N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide is CC#CCOc1ccc(S(=O)C(CCCCNC(=O)c2ccccc2CCc2ccccc2)C(=O)NO)cc1.

What is the InChIKey of N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide?

The InChIKey is HYLFDNGCOWLWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-2-3-23-38-26-18-20-27(21-19-26)39(37)29(31(35)33-36)15-9-10-22-32-30(34)28-14-8-7-13-25(28)17-16-24-11-5-4-6-12-24/h4-8,11-14,18-21,29,36H,9-10,15-17,22-23H2,1H3,(H,32,34)(H,33,35).

What are the key properties of N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide?

N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide has a molecular weight of 546.69 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-2-(2-phenylethyl)benzamide is sourced from PubChem (CID 10165989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).