4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide

C26H28N4O6S2 — CID 15996544

About 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide

4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide (PubChem CID 15996544) has the molecular formula C26H28N4O6S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
• PubChem CID: 15996544
• Molecular Formula: C26H28N4O6S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.15
• IUPAC Name: 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide
• SMILES: CC(=NS(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H28N4O6S2/c1-19-8-12-24(13-9-19)37(33,34)27-21(3)28-16-5-17-29(38(35,36)25-14-10-20(2)11-15-25)26(28)22-6-4-7-23(18-22)30(31)32/h4,6-15,18,26H,5,16-17H2,1-3H3
• InChIKey: OVUFCEMZUVXBKX-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 130.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide (CID 15996544) is 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide is CC(=NS(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?

The InChIKey is OVUFCEMZUVXBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S2/c1-19-8-12-24(13-9-19)37(33,34)27-21(3)28-16-5-17-29(38(35,36)25-14-10-20(2)11-15-25)26(28)22-6-4-7-23(18-22)30(31)32/h4,6-15,18,26H,5,16-17H2,1-3H3.

What are the key properties of 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide?

4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide has a molecular weight of 556.67 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-diazinan-1-yl]ethylidene]benzenesulfonamide is sourced from PubChem (CID 15996544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).