3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile

C25H23N3O4S — CID 9419230

About 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile

3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (PubChem CID 9419230) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• PubChem CID: 9419230
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• SMILES: COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C25H23N3O4S/c1-32-21-5-7-22(8-6-21)33(30,31)27-14-18-12-20(16-27)25-23(9-10-24(29)28(25)15-18)19-4-2-3-17(11-19)13-26/h2-11,18,20H,12,14-16H2,1H3/t18-,20+/m0/s1
• InChIKey: UZMLCZBVSCHHEW-AZUAARDMSA-N
• XLogP: 3.20
• TPSA: 92.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The IUPAC name of 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (CID 9419230) is 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

What is the SMILES notation for 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The canonical SMILES for 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1.

What is the InChIKey of 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The InChIKey is UZMLCZBVSCHHEW-AZUAARDMSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-32-21-5-7-22(8-6-21)33(30,31)27-14-18-12-20(16-27)25-23(9-10-24(29)28(25)15-18)19-4-2-3-17(11-19)13-26/h2-11,18,20H,12,14-16H2,1H3/t18-,20+/m0/s1.

What are the key properties of 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile has a molecular weight of 461.54 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9R)-11-(4-methoxyphenyl)sulfonyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is sourced from PubChem (CID 9419230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).