ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate

C31H35N3O6S — CID 21306339

About ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate

ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate (PubChem CID 21306339) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate
• PubChem CID: 21306339
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate
• SMILES: CCOC(=O)CC(Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccc(OCCCC/N=c2\ccccn2O)c1
• InChI: InChI=1S/C31H35N3O6S/c1-2-39-31(35)22-27(21-24-15-16-25-10-3-4-11-26(25)20-24)33-41(37,38)29-13-9-12-28(23-29)40-19-8-6-17-32-30-14-5-7-18-34(30)36/h3-5,7,9-16,18,20,23,27,33,36H,2,6,8,17,19,21-22H2,1H3/b32-30+
• InChIKey: VMGLNWPUUAVFOB-NHQGMKOOSA-N
• XLogP: 4.48
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate?

The IUPAC name of ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate (CID 21306339) is ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate.

What is the SMILES notation for ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate?

The canonical SMILES for ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate is CCOC(=O)CC(Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccc(OCCCC/N=c2\ccccn2O)c1.

What is the InChIKey of ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate?

The InChIKey is VMGLNWPUUAVFOB-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-2-39-31(35)22-27(21-24-15-16-25-10-3-4-11-26(25)20-24)33-41(37,38)29-13-9-12-28(23-29)40-19-8-6-17-32-30-14-5-7-18-34(30)36/h3-5,7,9-16,18,20,23,27,33,36H,2,6,8,17,19,21-22H2,1H3/b32-30+.

What are the key properties of ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate?

ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate has a molecular weight of 577.70 g/mol, XLogP of 4.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate is sourced from PubChem (CID 21306339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).