4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

C31H35N3O6S — CID 20620470

About 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide

4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 20620470) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
• PubChem CID: 20620470
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide
• SMILES: COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc(C#N)cc4)c3)cc2)CC1
• InChI: InChI=1S/C31H35N3O6S/c1-39-21-19-34-17-15-31(16-18-34,30(35)33-36)41(37,38)29-13-11-28(12-14-29)40-20-3-5-24-4-2-6-27(22-24)26-9-7-25(23-32)8-10-26/h2,4,6-14,22,36H,3,5,15-21H2,1H3,(H,33,35)
• InChIKey: HLPYFWQXRVDUJZ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	4.00
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The IUPAC name of 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 20620470) is 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide.

What is the SMILES notation for 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The canonical SMILES for 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCc3cccc(-c4ccc(C#N)cc4)c3)cc2)CC1.

What is the InChIKey of 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

The InChIKey is HLPYFWQXRVDUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-39-21-19-34-17-15-31(16-18-34,30(35)33-36)41(37,38)29-13-11-28(12-14-29)40-20-3-5-24-4-2-6-27(22-24)26-9-7-25(23-32)8-10-26/h2,4,6-14,22,36H,3,5,15-21H2,1H3,(H,33,35).

What are the key properties of 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide?

4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 577.70 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-(4-cyanophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20620470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).