[1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone

C33H25N3O7S — CID 139194085

About [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone

[1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone (PubChem CID 139194085) has the molecular formula C33H25N3O7S and a molecular weight of 607.64 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone
• PubChem CID: 139194085
• Molecular Formula: C33H25N3O7S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.14
• IUPAC Name: [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone
• SMILES: Cc1ccc(S(=O)(=O)N2CC(C(=O)c3cccc4ccccc34)=C(c3cccc4ccccc34)C([N+](=O)[O-])([N+](=O)[O-])C2)cc1
• InChI: InChI=1S/C33H25N3O7S/c1-22-16-18-25(19-17-22)44(42,43)34-20-30(32(37)29-15-7-11-24-9-3-5-13-27(24)29)31(33(21-34,35(38)39)36(40)41)28-14-6-10-23-8-2-4-12-26(23)28/h2-19H,20-21H2,1H3
• InChIKey: JLECOXZIXONWBI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 140.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone (CID 139194085) is [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone.

What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone?

The canonical SMILES for [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CC(C(=O)c3cccc4ccccc34)=C(c3cccc4ccccc34)C([N+](=O)[O-])([N+](=O)[O-])C2)cc1.

What is the InChIKey of [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone?

The InChIKey is JLECOXZIXONWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O7S/c1-22-16-18-25(19-17-22)44(42,43)34-20-30(32(37)29-15-7-11-24-9-3-5-13-27(24)29)31(33(21-34,35(38)39)36(40)41)28-14-6-10-23-8-2-4-12-26(23)28/h2-19H,20-21H2,1H3.

What are the key properties of [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone?

[1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 607.64 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methylphenyl)sulfonyl-4-naphthalen-1-yl-5,5-dinitro-2,6-dihydropyridin-3-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 139194085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).