1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C27H29F2N3O3S — CID 110074604

About 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110074604) has the molecular formula C27H29F2N3O3S and a molecular weight of 513.61 g/mol. Its IUPAC name is 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 110074604
• Molecular Formula: C27H29F2N3O3S
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.19
• IUPAC Name: 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(S(=O)(=O)c2ccccc2)Cc2cc(F)c(F)cc21
• InChI: InChI=1S/C27H29F2N3O3S/c1-21(33)32-14-8-13-30(19-22-9-4-2-5-10-22)15-16-31(36(34,35)24-11-6-3-7-12-24)20-23-17-25(28)26(29)18-27(23)32/h2-7,9-12,17-18H,8,13-16,19-20H2,1H3
• InChIKey: QDPGRXAIPRJUNE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110074604) is 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(S(=O)(=O)c2ccccc2)Cc2cc(F)c(F)cc21.

What is the InChIKey of 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is QDPGRXAIPRJUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3S/c1-21(33)32-14-8-13-30(19-22-9-4-2-5-10-22)15-16-31(36(34,35)24-11-6-3-7-12-24)20-23-17-25(28)26(29)18-27(23)32/h2-7,9-12,17-18H,8,13-16,19-20H2,1H3.

What are the key properties of 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 513.61 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110074604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).