N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C18H20Cl3NOS2 — CID 3270742

About N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 3270742) has the molecular formula C18H20Cl3NOS2 and a molecular weight of 436.86 g/mol. Its IUPAC name is N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

• Compound Name: N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
• PubChem CID: 3270742
• Molecular Formula: C18H20Cl3NOS2
• Molecular Weight: 436.86 g/mol
• Exact Mass: 435.01
• IUPAC Name: N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
• SMILES: O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CC2CCCC(C1)C21SCCS1
• InChI: InChI=1S/C18H20Cl3NOS2/c19-13-8-15(21)16(9-14(13)20)22-17(23)10-6-11-2-1-3-12(7-10)18(11)24-4-5-25-18/h8-12H,1-7H2,(H,22,23)
• InChIKey: UWQOXFUGXIEHTE-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

The IUPAC name of N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 3270742) is N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

What is the SMILES notation for N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

The canonical SMILES for N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1CC2CCCC(C1)C21SCCS1.

What is the InChIKey of N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

The InChIKey is UWQOXFUGXIEHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3NOS2/c19-13-8-15(21)16(9-14(13)20)22-17(23)10-6-11-2-1-3-12(7-10)18(11)24-4-5-25-18/h8-12H,1-7H2,(H,22,23).

What are the key properties of N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?

N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 436.86 g/mol, XLogP of 6.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4,5-trichlorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 3270742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).