N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

C22H16ClFN6OS — CID 50786332

About N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (PubChem CID 50786332) has the molecular formula C22H16ClFN6OS and a molecular weight of 466.93 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• PubChem CID: 50786332
• Molecular Formula: C22H16ClFN6OS
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.08
• IUPAC Name: N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5Cl)n4ccn3n2)cc1
• InChI: InChI=1S/C22H16ClFN6OS/c1-13-2-4-14(5-3-13)18-11-19-21-26-27-22(29(21)8-9-30(19)28-18)32-12-20(31)25-17-7-6-15(24)10-16(17)23/h2-11H,12H2,1H3,(H,25,31)
• InChIKey: YEUIXYXFZZFXDZ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 76.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide (CID 50786332) is N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5Cl)n4ccn3n2)cc1.

What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

The InChIKey is YEUIXYXFZZFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6OS/c1-13-2-4-14(5-3-13)18-11-19-21-26-27-22(29(21)8-9-30(19)28-18)32-12-20(31)25-17-7-6-15(24)10-16(17)23/h2-11H,12H2,1H3,(H,25,31).

What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide?

N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide has a molecular weight of 466.93 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-fluorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 50786332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).