N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide

C26H28N6O3S — CID 118481442

About N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide

N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide (PubChem CID 118481442) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide
• PubChem CID: 118481442
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)C6CC6)(CC4)CC5)n23)cc1
• InChI: InChI=1S/C26H28N6O3S/c1-17-2-6-19(7-3-17)36(34,35)31-15-8-20-22(31)27-16-21-29-30-24(32(20)21)25-9-12-26(13-10-25,14-11-25)28-23(33)18-4-5-18/h2-3,6-8,15-16,18H,4-5,9-14H2,1H3,(H,28,33)
• InChIKey: ZALUZQJDHVYSPI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 111.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide (CID 118481442) is N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)C6CC6)(CC4)CC5)n23)cc1.

What is the InChIKey of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide?

The InChIKey is ZALUZQJDHVYSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-17-2-6-19(7-3-17)36(34,35)31-15-8-20-22(31)27-16-21-29-30-24(32(20)21)25-9-12-26(13-10-25,14-11-25)28-23(33)18-4-5-18/h2-3,6-8,15-16,18H,4-5,9-14H2,1H3,(H,28,33).

What are the key properties of N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide?

N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide has a molecular weight of 504.62 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]cyclopropanecarboxamide is sourced from PubChem (CID 118481442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).