11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H23ClN2O3S — CID 78525081

About 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78525081) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78525081
• Molecular Formula: C25H23ClN2O3S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.11
• IUPAC Name: 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1ccc(C=Cc2ccc(Cl)cc2)c2n1CC1CC2CN(S(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C25H23ClN2O3S/c26-22-11-7-18(8-12-22)6-9-20-10-13-24(29)28-16-19-14-21(25(20)28)17-27(15-19)32(30,31)23-4-2-1-3-5-23/h1-13,19,21H,14-17H2
• InChIKey: IYNGXYVZAARSBN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 59.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78525081) is 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(C=Cc2ccc(Cl)cc2)c2n1CC1CC2CN(S(=O)(=O)c2ccccc2)C1.

What is the InChIKey of 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is IYNGXYVZAARSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c26-22-11-7-18(8-12-22)6-9-20-10-13-24(29)28-16-19-14-21(25(20)28)17-27(15-19)32(30,31)23-4-2-1-3-5-23/h1-13,19,21H,14-17H2.

What are the key properties of 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 466.99 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78525081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).