N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide

C30H30N4O5S — CID 68508801

About N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide

N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide (PubChem CID 68508801) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide.

Molecular Properties

• Compound Name: N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide
• PubChem CID: 68508801
• Molecular Formula: C30H30N4O5S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.19
• IUPAC Name: N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide
• SMILES: CCN(CC)C(=O)C(Cc1cccc(NC(=O)c2ccccn2)c1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C30H30N4O5S/c1-3-34(4-2)30(37)26(19-21-10-9-13-24(18-21)32-29(36)27-14-7-8-17-31-27)28(35)33-40(38,39)25-16-15-22-11-5-6-12-23(22)20-25/h5-18,20,26H,3-4,19H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: RCURKYSDXGUFEX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide?

The IUPAC name of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide (CID 68508801) is N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide.

What is the SMILES notation for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide?

The canonical SMILES for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide is CCN(CC)C(=O)C(Cc1cccc(NC(=O)c2ccccn2)c1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide?

The InChIKey is RCURKYSDXGUFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-3-34(4-2)30(37)26(19-21-10-9-13-24(18-21)32-29(36)27-14-7-8-17-31-27)28(35)33-40(38,39)25-16-15-22-11-5-6-12-23(22)20-25/h5-18,20,26H,3-4,19H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide?

N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide has a molecular weight of 558.66 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-N'-naphthalen-2-ylsulfonyl-2-[[3-(pyridine-2-carbonylamino)phenyl]methyl]propanediamide is sourced from PubChem (CID 68508801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).