11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H20N2O4S — CID 78452215

About 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78452215) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78452215
• Molecular Formula: C21H20N2O4S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.11
• IUPAC Name: 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2ccco2)ccc2n1CC1CC2CN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C21H20N2O4S/c24-21-18(20-7-4-10-27-20)8-9-19-16-11-15(13-23(19)21)12-22(14-16)28(25,26)17-5-2-1-3-6-17/h1-10,15-16H,11-14H2
• InChIKey: ASOQHHFMIVJXRE-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 72.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78452215) is 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccco2)ccc2n1CC1CC2CN(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ASOQHHFMIVJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-21-18(20-7-4-10-27-20)8-9-19-16-11-15(13-23(19)21)12-22(14-16)28(25,26)17-5-2-1-3-6-17/h1-10,15-16H,11-14H2.

What are the key properties of 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 396.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(benzenesulfonyl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78452215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).