1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C29H36N4O3S — CID 110065573

About 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110065573) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 110065573
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: CCCc1ccc(S(=O)(=O)N2CCCN(C(C)=O)c3ccccc3CN(Cc3ccccn3)CC2)cc1
• InChI: InChI=1S/C29H36N4O3S/c1-3-9-25-13-15-28(16-14-25)37(35,36)32-18-8-19-33(24(2)34)29-12-5-4-10-26(29)22-31(20-21-32)23-27-11-6-7-17-30-27/h4-7,10-17H,3,8-9,18-23H2,1-2H3
• InChIKey: WHGQIPIVRIMUQG-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110065573) is 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CCCc1ccc(S(=O)(=O)N2CCCN(C(C)=O)c3ccccc3CN(Cc3ccccn3)CC2)cc1.

What is the InChIKey of 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is WHGQIPIVRIMUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-3-9-25-13-15-28(16-14-25)37(35,36)32-18-8-19-33(24(2)34)29-12-5-4-10-26(29)22-31(20-21-32)23-27-11-6-7-17-30-27/h4-7,10-17H,3,8-9,18-23H2,1-2H3.

What are the key properties of 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 520.70 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-propylphenyl)sulfonyl-9-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110065573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).