3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide

C26H27N3O6S — CID 23991654

About 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide

3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide (PubChem CID 23991654) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
• PubChem CID: 23991654
• Molecular Formula: C26H27N3O6S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.16
• IUPAC Name: 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cc2)c1
• InChI: InChI=1S/C26H27N3O6S/c1-34-21-11-18(12-22(13-21)35-2)26(31)27-20-6-8-23(9-7-20)36(32,33)28-14-17-10-19(16-28)24-4-3-5-25(30)29(24)15-17/h3-9,11-13,17,19H,10,14-16H2,1-2H3,(H,27,31)
• InChIKey: ABKWEQVQDMFZMV-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

The IUPAC name of 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide (CID 23991654) is 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide.

What is the SMILES notation for 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

The canonical SMILES for 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide is COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cc2)c1.

What is the InChIKey of 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

The InChIKey is ABKWEQVQDMFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-34-21-11-18(12-22(13-21)35-2)26(31)27-20-6-8-23(9-7-20)36(32,33)28-14-17-10-19(16-28)24-4-3-5-25(30)29(24)15-17/h3-9,11-13,17,19H,10,14-16H2,1-2H3,(H,27,31).

What are the key properties of 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide?

3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide has a molecular weight of 509.58 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide is sourced from PubChem (CID 23991654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).