1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide

C29H34N4O6S — CID 166751072

About 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide

1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide (PubChem CID 166751072) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
• PubChem CID: 166751072
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
• SMILES: COCCCNc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c2cccc(C=O)c12
• InChI: InChI=1S/C29H34N4O6S/c1-20(35)31-22-10-12-23(13-11-22)40(37,38)33-17-4-3-9-27(33)29(36)32-25-14-15-26(30-16-6-18-39-2)28-21(19-34)7-5-8-24(25)28/h5,7-8,10-15,19,27,30H,3-4,6,9,16-18H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: KUYVYEGNOBEBQL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide?

The IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide (CID 166751072) is 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide.

What is the SMILES notation for 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide?

The canonical SMILES for 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide is COCCCNc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c2cccc(C=O)c12.

What is the InChIKey of 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide?

The InChIKey is KUYVYEGNOBEBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-20(35)31-22-10-12-23(13-11-22)40(37,38)33-17-4-3-9-27(33)29(36)32-25-14-15-26(30-16-6-18-39-2)28-21(19-34)7-5-8-24(25)28/h5,7-8,10-15,19,27,30H,3-4,6,9,16-18H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide?

1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide is sourced from PubChem (CID 166751072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).