N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide

C30H30N2O6S — CID 10209315

About N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide

N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide (PubChem CID 10209315) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
• PubChem CID: 10209315
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide
• SMILES: CC#CCOc1ccc(S(=O)C(CCCCNC(=O)C2c3ccccc3Oc3ccccc32)C(=O)NO)cc1
• InChI: InChI=1S/C30H30N2O6S/c1-2-3-20-37-21-15-17-22(18-16-21)39(36)27(29(33)32-35)14-8-9-19-31-30(34)28-23-10-4-6-12-25(23)38-26-13-7-5-11-24(26)28/h4-7,10-13,15-18,27-28,35H,8-9,14,19-20H2,1H3,(H,31,34)(H,32,33)
• InChIKey: GLSHWLDUUXCWDS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?

The IUPAC name of N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide (CID 10209315) is N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide is CC#CCOc1ccc(S(=O)C(CCCCNC(=O)C2c3ccccc3Oc3ccccc32)C(=O)NO)cc1.

What is the InChIKey of N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?

The InChIKey is GLSHWLDUUXCWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-2-3-20-37-21-15-17-22(18-16-21)39(36)27(29(33)32-35)14-8-9-19-31-30(34)28-23-10-4-6-12-25(23)38-26-13-7-5-11-24(26)28/h4-7,10-13,15-18,27-28,35H,8-9,14,19-20H2,1H3,(H,31,34)(H,32,33).

What are the key properties of N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide?

N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-but-2-ynoxyphenyl)sulfinyl-6-(hydroxyamino)-6-oxohexyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 10209315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).