4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile

C26H25N3OS — CID 166592608

About 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile

4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile (PubChem CID 166592608) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile
• PubChem CID: 166592608
• Molecular Formula: C26H25N3OS
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.17
• IUPAC Name: 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile
• SMILES: CN=S(=O)(NCCC=C1c2ccccc2CCc2ccccc21)c1ccc(C#N)cc1
• InChI: InChI=1S/C26H25N3OS/c1-28-31(30,23-16-12-20(19-27)13-17-23)29-18-6-11-26-24-9-4-2-7-21(24)14-15-22-8-3-5-10-25(22)26/h2-5,7-13,16-17H,6,14-15,18H2,1H3,(H,28,29,30)
• InChIKey: CNGGHVPUHREODN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 65.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile?

The IUPAC name of 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile (CID 166592608) is 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile.

What is the SMILES notation for 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile?

The canonical SMILES for 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile is CN=S(=O)(NCCC=C1c2ccccc2CCc2ccccc21)c1ccc(C#N)cc1.

What is the InChIKey of 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile?

The InChIKey is CNGGHVPUHREODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-28-31(30,23-16-12-20(19-27)13-17-23)29-18-6-11-26-24-9-4-2-7-21(24)14-15-22-8-3-5-10-25(22)26/h2-5,7-13,16-17H,6,14-15,18H2,1H3,(H,28,29,30).

What are the key properties of 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile?

4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile has a molecular weight of 427.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-methyl-S-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propylamino]sulfonimidoyl]benzonitrile is sourced from PubChem (CID 166592608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).