N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide

C20H31BrN6O3S2Si — CID 90787390

About N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide

N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide (PubChem CID 90787390) has the molecular formula C20H31BrN6O3S2Si and a molecular weight of 575.63 g/mol. Its IUPAC name is N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide.

Molecular Properties

• Compound Name: N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide
• PubChem CID: 90787390
• Molecular Formula: C20H31BrN6O3S2Si
• Molecular Weight: 575.63 g/mol
• Exact Mass: 574.09
• IUPAC Name: N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide
• SMILES: C=S(=O)(NS(=O)(=O)CC[Si](C)(C)C)c1ccc2cc1NCCCCNc1nc(ncc1Br)N2
• InChI: InChI=1S/C20H31BrN6O3S2Si/c1-31(28,27-32(29,30)11-12-33(2,3)4)18-8-7-15-13-17(18)22-9-5-6-10-23-19-16(21)14-24-20(25-15)26-19/h7-8,13-14,22H,1,5-6,9-12H2,2-4H3,(H,27,28)(H2,23,24,25,26)
• InChIKey: RRCKMGAZPPVQOV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 125.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide?

The IUPAC name of N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide (CID 90787390) is N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide.

What is the SMILES notation for N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide?

The canonical SMILES for N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide is C=S(=O)(NS(=O)(=O)CC[Si](C)(C)C)c1ccc2cc1NCCCCNc1nc(ncc1Br)N2.

What is the InChIKey of N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide?

The InChIKey is RRCKMGAZPPVQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN6O3S2Si/c1-31(28,27-32(29,30)11-12-33(2,3)4)18-8-7-15-13-17(18)22-9-5-6-10-23-19-16(21)14-24-20(25-15)26-19/h7-8,13-14,22H,1,5-6,9-12H2,2-4H3,(H,27,28)(H2,23,24,25,26).

What are the key properties of N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide?

N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide has a molecular weight of 575.63 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide is sourced from PubChem (CID 90787390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).