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

C24H29N3O7S — CID 22644906

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

N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide (PubChem CID 22644906) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide
• PubChem CID: 22644906
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide
• SMILES: CC#CCOc1ccc(S(=O)(=O)NC(CCCCNC(=O)c2ccc(OC)cc2)C(=O)NO)cc1
• InChI: InChI=1S/C24H29N3O7S/c1-3-4-17-34-20-12-14-21(15-13-20)35(31,32)27-22(24(29)26-30)7-5-6-16-25-23(28)18-8-10-19(33-2)11-9-18/h8-15,22,27,30H,5-7,16-17H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: URIGWTAVVCLLIJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide?

The IUPAC name of N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide (CID 22644906) is N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide.

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

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

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

The InChIKey is URIGWTAVVCLLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-3-4-17-34-20-12-14-21(15-13-20)35(31,32)27-22(24(29)26-30)7-5-6-16-25-23(28)18-8-10-19(33-2)11-9-18/h8-15,22,27,30H,5-7,16-17H2,1-2H3,(H,25,28)(H,26,29).

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

N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide has a molecular weight of 503.58 g/mol, XLogP of 1.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide is sourced from PubChem (CID 22644906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).